1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium

C31H43N5S+2 — CID 88937013

IUPAC1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium
SMILESCN1C=CC(/C=C/c2ccc(N3CCC[N+](C)(CCSc4n(C)c5ccccc5[n+]4C)CC3)cc2)CC1
InChIInChI=1S/C31H43N5S/c1-32-19-16-27(17-20-32)11-10-26-12-14-28(15-13-26)35-18-7-22-36(4,23-21-35)24-25-37-31-33(2)29-8-5-6-9-30(29)34(31)3/h5-6,8-16,19,27H,7,17-18,20-25H2,1-4H3/q+2/b11-10+
InChIKeyTWHVKEYYVZLXPE-ZHACJKMWSA-N
MW517.79 g/mol
LogP4.93
Rot. Bonds7

About 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium

1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium (PubChem CID 88937013) has the molecular formula C31H43N5S+2 and a molecular weight of 517.79 g/mol. Its IUPAC name is 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium
PubChem CID88937013
Molecular FormulaC31H43N5S+2
Molecular Weight517.79 g/mol
Exact Mass517.32
IUPAC Name1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium
SMILESCN1C=CC(/C=C/c2ccc(N3CCC[N+](C)(CCSc4n(C)c5ccccc5[n+]4C)CC3)cc2)CC1
InChIInChI=1S/C31H43N5S/c1-32-19-16-27(17-20-32)11-10-26-12-14-28(15-13-26)35-18-7-22-36(4,23-21-35)24-25-37-31-33(2)29-8-5-6-9-30(29)34(31)3/h5-6,8-16,19,27H,7,17-18,20-25H2,1-4H3/q+2/b11-10+
InChIKeyTWHVKEYYVZLXPE-ZHACJKMWSA-N
XLogP4.93
TPSA15.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.79
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium with MolForge

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Related Compounds

6-[1-methyl-4-[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]hexane-1-thiol
CID 88937018
4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol
CID 129256912
4-[4-[2-(1,3,3-trimethyl-2H-indol-2-yl)ethenyl]phenyl]morpholine;hydrochloride
CID 173459830
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
1-methyl-4-(4-methylphenyl)-1-propylpiperazin-1-ium
CID 144727162
2-[4-(4-amino-3-methylphenyl)-1-methyl-1,4-diazepan-1-ium-1-yl]ethanol
CID 23064332
4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride
CID 18436431
3-(4-piperidin-1-ylphenyl)prop-2-en-1-ol
CID 169454389
2-[(E)-2-[4-(azetidin-1-yl)phenyl]ethenyl]quinoline
CID 141489651
[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enyl] formate
CID 174381521
4-ethyl-1-methyl-1-(2-phenylsulfanylethyl)piperidin-1-ium
CID 58772996
1,3,3-trimethyl-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]indol-1-ium iodide
CID 78074147

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium?
The IUPAC name of 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium (CID 88937013) is 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium.
What is the SMILES notation for 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium?
The canonical SMILES for 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium is CN1C=CC(/C=C/c2ccc(N3CCC[N+](C)(CCSc4n(C)c5ccccc5[n+]4C)CC3)cc2)CC1.
What is the InChIKey of 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium?
The InChIKey is TWHVKEYYVZLXPE-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H43N5S/c1-32-19-16-27(17-20-32)11-10-26-12-14-28(15-13-26)35-18-7-22-36(4,23-21-35)24-25-37-31-33(2)29-8-5-6-9-30(29)34(31)3/h5-6,8-16,19,27H,7,17-18,20-25H2,1-4H3/q+2/b11-10+.
What are the key properties of 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium?
1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium has a molecular weight of 517.79 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-[2-[1-methyl-4-[4-[(E)-2-(1-methyl-3,4-dihydro-2H-pyridin-4-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]ethylsulfanyl]benzimidazol-3-ium is sourced from PubChem (CID 88937013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).