(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine

C26H37NS — CID 142584088

IUPAC(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine
SMILESC=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(C)CC1)C(=C)C=C)=C/C
InChIInChI=1S/C26H37NS/c1-9-20(6)25(18-23(10-2)26(11-3)28-12-4)17-21(7)27-22(8)24-15-13-19(5)14-16-24/h9-12,17-19,24,27H,1,4,6,8,13-16H2,2-3,5,7H3/b21-17+,23-10+,25-18-,26-11-
InChIKeyDIRXADYGWZSRPX-AOQCIJNXSA-N
MW395.66 g/mol
LogP8.22
Rot. Bonds10

About (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine

(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine (PubChem CID 142584088) has the molecular formula C26H37NS and a molecular weight of 395.66 g/mol. Its IUPAC name is (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine
PubChem CID142584088
Molecular FormulaC26H37NS
Molecular Weight395.66 g/mol
Exact Mass395.26
IUPAC Name(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine
SMILESC=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(C)CC1)C(=C)C=C)=C/C
InChIInChI=1S/C26H37NS/c1-9-20(6)25(18-23(10-2)26(11-3)28-12-4)17-21(7)27-22(8)24-15-13-19(5)14-16-24/h9-12,17-19,24,27H,1,4,6,8,13-16H2,2-3,5,7H3/b21-17+,23-10+,25-18-,26-11-
InChIKeyDIRXADYGWZSRPX-AOQCIJNXSA-N
XLogP8.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine?
The IUPAC name of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine (CID 142584088) is (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine.
What is the SMILES notation for (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine?
The canonical SMILES for (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine is C=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(C)CC1)C(=C)C=C)=C/C.
What is the InChIKey of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine?
The InChIKey is DIRXADYGWZSRPX-AOQCIJNXSA-N. The full InChI is InChI=1S/C26H37NS/c1-9-20(6)25(18-23(10-2)26(11-3)28-12-4)17-21(7)27-22(8)24-15-13-19(5)14-16-24/h9-12,17-19,24,27H,1,4,6,8,13-16H2,2-3,5,7H3/b21-17+,23-10+,25-18-,26-11-.
What are the key properties of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine?
(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine has a molecular weight of 395.66 g/mol, XLogP of 8.22, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-(4-methylcyclohexyl)ethenyl]nona-2,4,7-trien-2-amine is sourced from PubChem (CID 142584088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).