1,1'-(Nonane-1,9-diyl)bis(4-benzyl-1,4-dimethylpiperazine-1,4-diium) tetraiodide

CAS Number: 864-75-5

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C[N+]1(CCCCCCCCC[N+]2(C)CC[N+](C)(Cc3ccccc3)CC2)CC[N+](C)(Cc2ccccc2)CC1.[I-].[I-].[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.I.I.I.C35H60N4

Molecular Weight

536.889

Drug-likeness

-7.9892

CAS

864-75-5

InChI key

WKYXQYGTIYGATA-UHFFFAOYSA-J

SMILES

C[N+]1(CCCCCCCCC[N+]2(C)CC[N+](C)(Cc3ccccc3)CC2)CC[N+](C)(Cc2ccccc2)CC1.[I-].[I-].[I-].[I-]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	864-75-5
Molecule Name	1,1'-(Nonane-1,9-diyl)bis(4-benzyl-1,4-dimethylpiperazine-1,4-diium) tetraiodide
Molecular Formula	I.I.I.I.C35H60N4
SMILES	C[N+]1(CCCCCCCCC[N+]2(C)CC[N+](C)(Cc3ccccc3)CC2)CC[N+](C)(Cc2ccccc2)CC1.[I-].[I-].[I-].[I-]
InChI	InChI=1S/C35H60N4.4HI/c1-36(24-28-38(3,29-25-36)32-34-18-12-10-13-19-34)22-16-8-6-5-7-9-17-23-37(2)26-30-39(4,31-27-37)33-35-20-14-11-15-21-35;;;;/h10-15,18-21H,5-9,16-17,22-33H2,1-4H3;4*1H/q+4;;;;/p-4
InChI Key	WKYXQYGTIYGATA-UHFFFAOYSA-J
CanonicalSyTyLFy	653e7db9cf947c84
TotalMolweight	1044.49
Molecular Weight	536.889
MonoisotopicMass	536.481796
CLogP	-6.6648
CLogS	-1.844
H Acceptors	4
TotalSurfaceArea	440.02
Relative PSA	-0.06927
Drug-likeness	-7.9892
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.69231
Molecula Flexibility	0.44653
Molecular Complexity	0.72942
Fragments	5
Non HAtoms	39
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	14
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	27
Symmetricatoms	23
Amines	4
AlkylAmines	4

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100009-88-9	none	none	none	C18H45N7	359.604	-4.1108	ChemrytIQ
10001-43-1	none	none	none	C15H18N6O2	314.348	4.1828	ChemrytIQ
100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
1000269-51-1	none	none	none	C13H12NO4B	257.052	-12.285	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
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100005-44-5	high	none	low	C7H5O2ClS	188.634	-11.771	ChemrytIQ
10-00-4	none	none	none	C28H34O8	498.57	-4.8409	ChemrytIQ
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100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
10002-97-8	none	none	none	C18H30O2	278.434	0.24997	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
1000-23-3	high	high	low	C4H6O4Cl2Sn	307.704	-8.6766	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
100020-94-8	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
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10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100021-46-3	none	none	none	C9H11NO2	165.191	-3.1955	ChemrytIQ
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1000-46-0	none	none	none	C7H18Ge	174.83	-4.6976	ChemrytIQ
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100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
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100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
1000025-59-1	none	none	none	C14H11O3Cl	262.691	-1.449	ChemrytIQ
100-38-9	none	none	high	C6H15NS	133.258	0.17671	ChemrytIQ
1000-91-5	none	none	high	C5H14OSi	118.251	-35.679	ChemrytIQ
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