(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;ethane

C30H49NS — CID 142584087

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;ethane
SMILESC=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(C)CC1)C(=C)C=C)=C/C.CC.CC
InChIInChI=1S/C26H37NS.2C2H6/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;2*1-2/h9-12,17-19,24,27H,1,4,6,8,13-16H2,2-3,5,7H3;2*1-2H3/b21-17+,23-10+,25-18-,26-11-;;
InChIKeyOJBHTEXYPQATSO-CPYQGNKPSA-N
MW455.80 g/mol
LogP10.27
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;ethane

(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;ethane (PubChem CID 142584087) has the molecular formula C30H49NS and a molecular weight of 455.80 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;ethane.

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;ethane
PubChem CID142584087
Molecular FormulaC30H49NS
Molecular Weight455.80 g/mol
Exact Mass455.36
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;ethane
SMILESC=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(C)CC1)C(=C)C=C)=C/C.CC.CC
InChIInChI=1S/C26H37NS.2C2H6/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;2*1-2/h9-12,17-19,24,27H,1,4,6,8,13-16H2,2-3,5,7H3;2*1-2H3/b21-17+,23-10+,25-18-,26-11-;;
InChIKeyOJBHTEXYPQATSO-CPYQGNKPSA-N
XLogP10.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.80
LogP ≤ 510.27
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;ethane 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;ethane?
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;ethane (CID 142584087) 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;ethane.
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;ethane?
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;ethane is C=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(C)CC1)C(=C)C=C)=C/C.CC.CC.
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;ethane?
The InChIKey is OJBHTEXYPQATSO-CPYQGNKPSA-N. The full InChI is InChI=1S/C26H37NS.2C2H6/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;2*1-2/h9-12,17-19,24,27H,1,4,6,8,13-16H2,2-3,5,7H3;2*1-2H3/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;ethane?
(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;ethane has a molecular weight of 455.80 g/mol, XLogP of 10.27, 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;ethane is sourced from PubChem (CID 142584087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).