N~10~,N~10'~-(Hexane-1,6-diyl)bis[N~1~,N~1~,N~1~,N~10~,N~10~-pentaethyldecane-1,10-bis(aminium)] tetraiodide

CAS Number: 77985-03-6

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CC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

I.I.I.I.C46H102N4

Molecular Weight

711.344

Drug-likeness

-14.437

CAS

77985-03-6

InChI key

INPCTWFQZOPWDQ-UHFFFAOYSA-J

SMILES

CC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CC.[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	77985-03-6
Molecule Name	N~10~,N~10'~-(Hexane-1,6-diyl)bis[N~1~,N~1~,N~1~,N~10~,N~10~-pentaethyldecane-1,10-bis(aminium)] tetraiodide
Molecular Formula	I.I.I.I.C46H102N4
SMILES	CC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-]
InChI	InChI=1S/C46H102N4.4HI/c1-11-47(12-2,13-3)41-35-29-25-21-23-27-31-37-43-49(17-7,18-8)45-39-33-34-40-46-50(19-9,20-10)44-38-32-28-24-22-26-30-36-42-48(14-4,15-5)16-6;;;;/h11-46H2,1-10H3;4*1H/q+4;;;;/p-4
InChI Key	INPCTWFQZOPWDQ-UHFFFAOYSA-J
CanonicalSyTyLFy	6b96f8f39f7bdd38
TotalMolweight	1218.94
Molecular Weight	711.344
MonoisotopicMass	710.810446
CLogP	0.3636
CLogS	-5.416
H Acceptors	4
TotalSurfaceArea	654.98
Relative PSA	-0.046536
Drug-likeness	-14.437
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	quart. ammonium
Shape Index	0.68
Molecula Flexibility	0.60965
Molecular Complexity	0.60693
Fragments	5
Non HAtoms	50
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	39
Sp3Atoms	50
Symmetricatoms	31
Amines	4
AlkylAmines	4

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
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10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
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