10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol

C30H51N2S2+ — CID 87282340

IUPAC10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol
SMILESSCCCCCCCCCC[N+]1(CCCCCCCCCCS)C=CC(c2ccncc2)=CC1
InChIInChI=1S/C30H50N2S2/c33-27-15-11-7-3-1-5-9-13-23-32(24-14-10-6-2-4-8-12-16-28-34)25-19-30(20-26-32)29-17-21-31-22-18-29/h17-22,25H,1-16,23-24,26-28H2,(H-,33,34)/p+1
InChIKeyDZCOZVDTHVQZLO-UHFFFAOYSA-O
MW503.89 g/mol
LogP8.91
Rot. Bonds21

About 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol

10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol (PubChem CID 87282340) has the molecular formula C30H51N2S2+ and a molecular weight of 503.89 g/mol. Its IUPAC name is 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol.

Molecular Properties

Compound Name10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol
PubChem CID87282340
Molecular FormulaC30H51N2S2+
Molecular Weight503.89 g/mol
Exact Mass503.35
IUPAC Name10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol
SMILESSCCCCCCCCCC[N+]1(CCCCCCCCCCS)C=CC(c2ccncc2)=CC1
InChIInChI=1S/C30H50N2S2/c33-27-15-11-7-3-1-5-9-13-23-32(24-14-10-6-2-4-8-12-16-28-34)25-19-30(20-26-32)29-17-21-31-22-18-29/h17-22,25H,1-16,23-24,26-28H2,(H-,33,34)/p+1
InChIKeyDZCOZVDTHVQZLO-UHFFFAOYSA-O
XLogP8.91
TPSA12.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol?
The IUPAC name of 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol (CID 87282340) is 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol.
What is the SMILES notation for 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol?
The canonical SMILES for 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol is SCCCCCCCCCC[N+]1(CCCCCCCCCCS)C=CC(c2ccncc2)=CC1.
What is the InChIKey of 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol?
The InChIKey is DZCOZVDTHVQZLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H50N2S2/c33-27-15-11-7-3-1-5-9-13-23-32(24-14-10-6-2-4-8-12-16-28-34)25-19-30(20-26-32)29-17-21-31-22-18-29/h17-22,25H,1-16,23-24,26-28H2,(H-,33,34)/p+1.
What are the key properties of 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol?
10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol has a molecular weight of 503.89 g/mol, XLogP of 8.91, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-pyridin-4-yl-1-(10-sulfanyldecyl)-2H-pyridin-1-ium-1-yl]decane-1-thiol is sourced from PubChem (CID 87282340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).