(3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine

C20H35NS — CID 142304073

IUPAC(3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine
SMILESCC=C(C(/C=C(\CC)SCC)=C/CC)/C(C)=C(/NC)C(C)C
InChIInChI=1S/C20H35NS/c1-9-13-17(14-18(10-2)22-12-4)19(11-3)16(7)20(21-8)15(5)6/h11,13-15,21H,9-10,12H2,1-8H3/b17-13+,18-14+,19-11?,20-16+
InChIKeyLDLQIDZSZKKSFB-JIBOERBPSA-N
MW321.57 g/mol
LogP6.47
Rot. Bonds9

About (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine

(3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine (PubChem CID 142304073) has the molecular formula C20H35NS and a molecular weight of 321.57 g/mol. Its IUPAC name is (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine.

Molecular Properties

Compound Name(3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine
PubChem CID142304073
Molecular FormulaC20H35NS
Molecular Weight321.57 g/mol
Exact Mass321.25
IUPAC Name(3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine
SMILESCC=C(C(/C=C(\CC)SCC)=C/CC)/C(C)=C(/NC)C(C)C
InChIInChI=1S/C20H35NS/c1-9-13-17(14-18(10-2)22-12-4)19(11-3)16(7)20(21-8)15(5)6/h11,13-15,21H,9-10,12H2,1-8H3/b17-13+,18-14+,19-11?,20-16+
InChIKeyLDLQIDZSZKKSFB-JIBOERBPSA-N
XLogP6.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine?
The IUPAC name of (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine (CID 142304073) is (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine.
What is the SMILES notation for (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine?
The canonical SMILES for (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine is CC=C(C(/C=C(\CC)SCC)=C/CC)/C(C)=C(/NC)C(C)C.
What is the InChIKey of (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine?
The InChIKey is LDLQIDZSZKKSFB-JIBOERBPSA-N. The full InChI is InChI=1S/C20H35NS/c1-9-13-17(14-18(10-2)22-12-4)19(11-3)16(7)20(21-8)15(5)6/h11,13-15,21H,9-10,12H2,1-8H3/b17-13+,18-14+,19-11?,20-16+.
What are the key properties of (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine?
(3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine has a molecular weight of 321.57 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6E,7E)-5-ethylidene-8-ethylsulfanyl-N,2,4-trimethyl-6-propylidenedeca-3,7-dien-3-amine is sourced from PubChem (CID 142304073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).