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

C26H39N3S+2 — CID 88937018

IUPAC6-[1-methyl-4-[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]hexane-1-thiol
SMILESC[n+]1ccccc1/C=C/c1ccc(N2CCC[N+](C)(CCCCCCS)CC2)cc1
InChIInChI=1S/C26H38N3S/c1-27-17-6-5-10-25(27)14-11-24-12-15-26(16-13-24)28-18-9-21-29(2,22-19-28)20-7-3-4-8-23-30/h5-6,10-17H,3-4,7-9,18-23H2,1-2H3/q+1/p+1
InChIKeyNKQFTDAOGFDNLL-UHFFFAOYSA-O
MW425.69 g/mol
LogP4.83
Rot. Bonds9

About 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

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 (PubChem CID 88937018) has the molecular formula C26H39N3S+2 and a molecular weight of 425.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[1-methyl-4-[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]hexane-1-thiol
PubChem CID88937018
Molecular FormulaC26H39N3S+2
Molecular Weight425.69 g/mol
Exact Mass425.29
IUPAC Name6-[1-methyl-4-[4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenyl]-1,4-diazepan-1-ium-1-yl]hexane-1-thiol
SMILESC[n+]1ccccc1/C=C/c1ccc(N2CCC[N+](C)(CCCCCCS)CC2)cc1
InChIInChI=1S/C26H38N3S/c1-27-17-6-5-10-25(27)14-11-24-12-15-26(16-13-24)28-18-9-21-29(2,22-19-28)20-7-3-4-8-23-30/h5-6,10-17H,3-4,7-9,18-23H2,1-2H3/q+1/p+1
InChIKeyNKQFTDAOGFDNLL-UHFFFAOYSA-O
XLogP4.83
TPSA7.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.69
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
CID 70455196
1-methyl-4-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 71447202
1-methyl-4-[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyridin-1-ium iodide
CID 91995316
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol
CID 5339483
4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]phenol;hydroiodide
CID 126960791
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
9-[9-(1-methylpiperidin-1-ium-1-yl)nonyl]-3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]carbazole triiodide
CID 52934748
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydroiodide
CID 126960250
4-(4-ethyl-4-methyl-1,4-diazepan-4-ium-1-yl)phenol
CID 129256912
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
4-[4-methyl-4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]aniline chloride
CID 18436431
1-methyl-4-(4-methylphenyl)-1-propylpiperazin-1-ium
CID 144727162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1ccccc1/C=C/c1ccc(N2CCC[N+](C)(CCCCCCS)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is NKQFTDAOGFDNLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H38N3S/c1-27-17-6-5-10-25(27)14-11-24-12-15-26(16-13-24)28-18-9-21-29(2,22-19-28)20-7-3-4-8-23-30/h5-6,10-17H,3-4,7-9,18-23H2,1-2H3/q+1/p+1.
What are the key properties of 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?
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 has a molecular weight of 425.69 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88937018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).