4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide

C30H44I3N3S3 — CID 10306594

IUPAC4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide
SMILESCCCC[n+]1ccc(SCC(CSc2cc[n+](CCCC)cc2)Sc2cc[n+](CCCC)cc2)cc1.[I-].[I-].[I-]
InChIInChI=1S/C30H44N3S3.3HI/c1-4-7-16-31-19-10-27(11-20-31)34-25-30(36-29-14-23-33(24-15-29)18-9-6-3)26-35-28-12-21-32(22-13-28)17-8-5-2;;;/h10-15,19-24,30H,4-9,16-18,25-26H2,1-3H3;3*1H/q+3;;;/p-3
InChIKeyRPCQCHPFVUFJCR-UHFFFAOYSA-K
MW923.62 g/mol
LogP-1.99
Rot. Bonds17

About 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide

4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide (PubChem CID 10306594) has the molecular formula C30H44I3N3S3 and a molecular weight of 923.62 g/mol. Its IUPAC name is 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide.

Molecular Properties

Compound Name4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide
PubChem CID10306594
Molecular FormulaC30H44I3N3S3
Molecular Weight923.62 g/mol
Exact Mass922.98
IUPAC Name4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide
SMILESCCCC[n+]1ccc(SCC(CSc2cc[n+](CCCC)cc2)Sc2cc[n+](CCCC)cc2)cc1.[I-].[I-].[I-]
InChIInChI=1S/C30H44N3S3.3HI/c1-4-7-16-31-19-10-27(11-20-31)34-25-30(36-29-14-23-33(24-15-29)18-9-6-3)26-35-28-12-21-32(22-13-28)17-8-5-2;;;/h10-15,19-24,30H,4-9,16-18,25-26H2,1-3H3;3*1H/q+3;;;/p-3
InChIKeyRPCQCHPFVUFJCR-UHFFFAOYSA-K
XLogP-1.99
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500923.62
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide with MolForge

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Launch Full Analysis

Related Compounds

1-dodecyl-4-[3-(1-dodecylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
CID 10724258
1-octyl-4-[3-(1-octylpyridin-1-ium-4-yl)sulfanylpropylsulfanyl]pyridin-1-ium diiodide
CID 11803126
1-octyl-4-[6-(1-octylpyridin-1-ium-4-yl)sulfanylhexylsulfanyl]pyridin-1-ium
CID 10700446
1-butyl-4-chloropyridin-1-ium
CID 139697464
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride
CID 23338467
4-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783
4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
CID 71360059
1-butyl-4-pentylpyridin-1-ium
CID 69385762

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide?
The IUPAC name of 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide (CID 10306594) is 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide.
What is the SMILES notation for 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide?
The canonical SMILES for 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide is CCCC[n+]1ccc(SCC(CSc2cc[n+](CCCC)cc2)Sc2cc[n+](CCCC)cc2)cc1.[I-].[I-].[I-].
What is the InChIKey of 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide?
The InChIKey is RPCQCHPFVUFJCR-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H44N3S3.3HI/c1-4-7-16-31-19-10-27(11-20-31)34-25-30(36-29-14-23-33(24-15-29)18-9-6-3)26-35-28-12-21-32(22-13-28)17-8-5-2;;;/h10-15,19-24,30H,4-9,16-18,25-26H2,1-3H3;3*1H/q+3;;;/p-3.
What are the key properties of 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide?
4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide has a molecular weight of 923.62 g/mol, XLogP of -1.99, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-bis[(1-butylpyridin-1-ium-4-yl)sulfanyl]propan-2-ylsulfanyl]-1-butylpyridin-1-ium triiodide is sourced from PubChem (CID 10306594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).