dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium

C28H59N2OS+ — CID 25268925

IUPACdodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCS
InChIInChI=1S/C28H58N2OS/c1-4-5-6-7-8-9-11-14-17-20-25-30(2,3)26-22-24-29-28(31)23-19-16-13-10-12-15-18-21-27-32/h4-27H2,1-3H3,(H-,29,31,32)/p+1
InChIKeyBZLTWZXPHIFAGI-UHFFFAOYSA-O
MW471.86 g/mol
LogP7.93
Rot. Bonds25

About dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium

dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium (PubChem CID 25268925) has the molecular formula C28H59N2OS+ and a molecular weight of 471.86 g/mol. Its IUPAC name is dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium.

Molecular Properties

Compound Namedodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium
PubChem CID25268925
Molecular FormulaC28H59N2OS+
Molecular Weight471.86 g/mol
Exact Mass471.43
IUPAC Namedodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCS
InChIInChI=1S/C28H58N2OS/c1-4-5-6-7-8-9-11-14-17-20-25-30(2,3)26-22-24-29-28(31)23-19-16-13-10-12-15-18-21-27-32/h4-27H2,1-3H3,(H-,29,31,32)/p+1
InChIKeyBZLTWZXPHIFAGI-UHFFFAOYSA-O
XLogP7.93
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.86
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium?
The IUPAC name of dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium (CID 25268925) is dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium.
What is the SMILES notation for dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium?
The canonical SMILES for dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium is CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCS.
What is the InChIKey of dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium?
The InChIKey is BZLTWZXPHIFAGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H58N2OS/c1-4-5-6-7-8-9-11-14-17-20-25-30(2,3)26-22-24-29-28(31)23-19-16-13-10-12-15-18-21-27-32/h4-27H2,1-3H3,(H-,29,31,32)/p+1.
What are the key properties of dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium?
dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium has a molecular weight of 471.86 g/mol, XLogP of 7.93, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-dimethyl-[3-(11-sulfanylundecanoylamino)propyl]azanium is sourced from PubChem (CID 25268925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).