(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine

C33H53NS — CID 89263014

IUPAC(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine
SMILESC=C/C=C(/C)CCCCC(=C)[C@H](CC(=C)CCC(CC)CN)SC1CC=C(C2CC=CCC2)CC1
InChIInChI=1S/C33H53NS/c1-6-13-26(3)14-11-12-15-28(5)33(24-27(4)18-19-29(7-2)25-34)35-32-22-20-31(21-23-32)30-16-9-8-10-17-30/h6,8-9,13,20,29-30,32-33H,1,4-5,7,10-12,14-19,21-25,34H2,2-3H3/b26-13-/t29?,30?,32?,33-/m0/s1
InChIKeyHUHCIBLISXMFQM-NINYKWEDSA-N
MW495.86 g/mol
LogP9.88
Rot. Bonds17

About (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine

(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine (PubChem CID 89263014) has the molecular formula C33H53NS and a molecular weight of 495.86 g/mol. Its IUPAC name is (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine.

Molecular Properties

Compound Name(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine
PubChem CID89263014
Molecular FormulaC33H53NS
Molecular Weight495.86 g/mol
Exact Mass495.39
IUPAC Name(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine
SMILESC=C/C=C(/C)CCCCC(=C)[C@H](CC(=C)CCC(CC)CN)SC1CC=C(C2CC=CCC2)CC1
InChIInChI=1S/C33H53NS/c1-6-13-26(3)14-11-12-15-28(5)33(24-27(4)18-19-29(7-2)25-34)35-32-22-20-31(21-23-32)30-16-9-8-10-17-30/h6,8-9,13,20,29-30,32-33H,1,4-5,7,10-12,14-19,21-25,34H2,2-3H3/b26-13-/t29?,30?,32?,33-/m0/s1
InChIKeyHUHCIBLISXMFQM-NINYKWEDSA-N
XLogP9.88
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.86
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine?
The IUPAC name of (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine (CID 89263014) is (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine.
What is the SMILES notation for (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine?
The canonical SMILES for (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine is C=C/C=C(/C)CCCCC(=C)[C@H](CC(=C)CCC(CC)CN)SC1CC=C(C2CC=CCC2)CC1.
What is the InChIKey of (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine?
The InChIKey is HUHCIBLISXMFQM-NINYKWEDSA-N. The full InChI is InChI=1S/C33H53NS/c1-6-13-26(3)14-11-12-15-28(5)33(24-27(4)18-19-29(7-2)25-34)35-32-22-20-31(21-23-32)30-16-9-8-10-17-30/h6,8-9,13,20,29-30,32-33H,1,4-5,7,10-12,14-19,21-25,34H2,2-3H3/b26-13-/t29?,30?,32?,33-/m0/s1.
What are the key properties of (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine?
(7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine has a molecular weight of 495.86 g/mol, XLogP of 9.88, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,13Z)-7-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)sulfanyl-2-ethyl-13-methyl-5,8-dimethylidenehexadeca-13,15-dien-1-amine is sourced from PubChem (CID 89263014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).