3-(disulfanyl)heptacos-18-en-10-amine

C27H55NS2 — CID 175800556

IUPAC3-(disulfanyl)heptacos-18-en-10-amine
SMILESCCCCCCCCC=CCCCCCCCC(N)CCCCCCC(CC)SS
InChIInChI=1S/C27H55NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(28)24-21-18-19-22-25-27(4-2)30-29/h11-12,26-27,29H,3-10,13-25,28H2,1-2H3
InChIKeyJDVNVBQHJFTWBZ-UHFFFAOYSA-N
MW457.88 g/mol
LogP10.05
Rot. Bonds24

About 3-(disulfanyl)heptacos-18-en-10-amine

3-(disulfanyl)heptacos-18-en-10-amine (PubChem CID 175800556) has the molecular formula C27H55NS2 and a molecular weight of 457.88 g/mol. Its IUPAC name is 3-(disulfanyl)heptacos-18-en-10-amine.

Molecular Properties

Compound Name3-(disulfanyl)heptacos-18-en-10-amine
PubChem CID175800556
Molecular FormulaC27H55NS2
Molecular Weight457.88 g/mol
Exact Mass457.38
IUPAC Name3-(disulfanyl)heptacos-18-en-10-amine
SMILESCCCCCCCCC=CCCCCCCCC(N)CCCCCCC(CC)SS
InChIInChI=1S/C27H55NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(28)24-21-18-19-22-25-27(4-2)30-29/h11-12,26-27,29H,3-10,13-25,28H2,1-2H3
InChIKeyJDVNVBQHJFTWBZ-UHFFFAOYSA-N
XLogP10.05
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)heptacos-18-en-10-amine?
The IUPAC name of 3-(disulfanyl)heptacos-18-en-10-amine (CID 175800556) is 3-(disulfanyl)heptacos-18-en-10-amine.
What is the SMILES notation for 3-(disulfanyl)heptacos-18-en-10-amine?
The canonical SMILES for 3-(disulfanyl)heptacos-18-en-10-amine is CCCCCCCCC=CCCCCCCCC(N)CCCCCCC(CC)SS.
What is the InChIKey of 3-(disulfanyl)heptacos-18-en-10-amine?
The InChIKey is JDVNVBQHJFTWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(28)24-21-18-19-22-25-27(4-2)30-29/h11-12,26-27,29H,3-10,13-25,28H2,1-2H3.
What are the key properties of 3-(disulfanyl)heptacos-18-en-10-amine?
3-(disulfanyl)heptacos-18-en-10-amine has a molecular weight of 457.88 g/mol, XLogP of 10.05, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)heptacos-18-en-10-amine is sourced from PubChem (CID 175800556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).