3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine

C21H43N5S — CID 14835004

IUPAC3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine
SMILESCCCCCCCCCCCCCCCCSCC(CN)n1nnnc1C
InChIInChI=1S/C21H43N5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-19-21(18-22)26-20(2)23-24-25-26/h21H,3-19,22H2,1-2H3
InChIKeyICFIGNDTOPYLHF-UHFFFAOYSA-N
MW397.68 g/mol
LogP5.70
Rot. Bonds19

About 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine

3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine (PubChem CID 14835004) has the molecular formula C21H43N5S and a molecular weight of 397.68 g/mol. Its IUPAC name is 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine
PubChem CID14835004
Molecular FormulaC21H43N5S
Molecular Weight397.68 g/mol
Exact Mass397.32
IUPAC Name3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine
SMILESCCCCCCCCCCCCCCCCSCC(CN)n1nnnc1C
InChIInChI=1S/C21H43N5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-19-21(18-22)26-20(2)23-24-25-26/h21H,3-19,22H2,1-2H3
InChIKeyICFIGNDTOPYLHF-UHFFFAOYSA-N
XLogP5.70
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine?
The IUPAC name of 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine (CID 14835004) is 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine.
What is the SMILES notation for 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine?
The canonical SMILES for 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine is CCCCCCCCCCCCCCCCSCC(CN)n1nnnc1C.
What is the InChIKey of 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine?
The InChIKey is ICFIGNDTOPYLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-19-21(18-22)26-20(2)23-24-25-26/h21H,3-19,22H2,1-2H3.
What are the key properties of 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine?
3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine has a molecular weight of 397.68 g/mol, XLogP of 5.70, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecylsulfanyl-2-(5-methyltetrazol-1-yl)propan-1-amine is sourced from PubChem (CID 14835004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).