Iodomethane--9-[2-(1-methylpiperidin-2-yl)ethyl]-9H-carbazole (1/1)

CAS Number: 100027-27-8
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CN1C(CCn2c(cccc3)c3c3c2cccc3)CCCC1.CI
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
CH3I.C20H24N2
Molecular Weight
292.425
Drug-likeness
3.4994
CAS
100027-27-8
InChI key
MKQSDDHQBYKDGL-PKLMIRHRSA-N
SMILES
CN1C(CCn2c(cccc3)c3c3c2cccc3)CCCC1.CI
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100027-27-8
Molecule Name Iodomethane--9-[2-(1-methylpiperidin-2-yl)ethyl]-9H-carbazole (1/1)
Molecular Formula CH3I.C20H24N2
SMILES CN1C(CCn2c(cccc3)c3c3c2cccc3)CCCC1.CI
InChI InChI=1S/C20H24N2.CH3I/c1-21-14-7-6-8-16(21)13-15-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22;1-2/h2-5,9-12,16H,6-8,13-15H2,1H3;1H3/t16-;/m1./s1
InChI Key MKQSDDHQBYKDGL-PKLMIRHRSA-N
CanonicalSyTyLFy 1b9f473acc1fd343
TotalMolweight 434.359
Molecular Weight 292.425
MonoisotopicMass 292.193948
CLogP 4.204
CLogS -3.737
H Acceptors 2
TotalSurfaceArea 235.78
Relative PSA 0.044194
PolarSurfaceArea 8.17
Drug-likeness 3.4994
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.5
Molecula Flexibility 0.37419
Molecular Complexity 0.78589
Fragments 2
Non HAtoms 22
NonCHAtoms 2
Electronegative Atoms 2
StereoCenters 1
Rotatable Bond 3
Rings Closures 4
Small Rings 4
Aromatic Rings 3
Aromatic Atoms 13
Sp3Atoms 9
Symmetricatoms 6
Amines 1
AlkylAmines 1
Aromatic Nitrogens 1
BasicNitrogens 1
StereoCon racemate

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