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

C30H44N2S — CID 142584839

IUPAC(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-[4-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine
SMILESC=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(CN2CC(C)C2)CC1)C(=C)C=C)=C/C
InChIInChI=1S/C30H44N2S/c1-9-23(6)29(18-27(10-2)30(11-3)33-12-4)17-24(7)31-25(8)28-15-13-26(14-16-28)21-32-19-22(5)20-32/h9-12,17-18,22,26,28,31H,1,4,6,8,13-16,19-21H2,2-3,5,7H3/b24-17+,27-10+,29-18-,30-11-
InChIKeyFIDNYPHPOLNOFD-LJFZTVSYSA-N
MW464.76 g/mol
LogP8.15
Rot. Bonds12

About (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-[4-[(3-methylazetidin-1-yl)methyl]cyclohexyl]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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine (PubChem CID 142584839) has the molecular formula C30H44N2S and a molecular weight of 464.76 g/mol. Its IUPAC name is (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-[4-[(3-methylazetidin-1-yl)methyl]cyclohexyl]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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine
PubChem CID142584839
Molecular FormulaC30H44N2S
Molecular Weight464.76 g/mol
Exact Mass464.32
IUPAC Name(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-[4-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine
SMILESC=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(CN2CC(C)C2)CC1)C(=C)C=C)=C/C
InChIInChI=1S/C30H44N2S/c1-9-23(6)29(18-27(10-2)30(11-3)33-12-4)17-24(7)31-25(8)28-15-13-26(14-16-28)21-32-19-22(5)20-32/h9-12,17-18,22,26,28,31H,1,4,6,8,13-16,19-21H2,2-3,5,7H3/b24-17+,27-10+,29-18-,30-11-
InChIKeyFIDNYPHPOLNOFD-LJFZTVSYSA-N
XLogP8.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine (CID 142584839) is (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-[4-[(3-methylazetidin-1-yl)methyl]cyclohexyl]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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine is C=CSC(=C\C)/C(/C=C(/C=C(\C)NC(=C)C1CCC(CN2CC(C)C2)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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine?
The InChIKey is FIDNYPHPOLNOFD-LJFZTVSYSA-N. The full InChI is InChI=1S/C30H44N2S/c1-9-23(6)29(18-27(10-2)30(11-3)33-12-4)17-24(7)31-25(8)28-15-13-26(14-16-28)21-32-19-22(5)20-32/h9-12,17-18,22,26,28,31H,1,4,6,8,13-16,19-21H2,2-3,5,7H3/b24-17+,27-10+,29-18-,30-11-.
What are the key properties of (2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-7-ethenylsulfanyl-6-ethylidene-N-[1-[4-[(3-methylazetidin-1-yl)methyl]cyclohexyl]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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine has a molecular weight of 464.76 g/mol, XLogP of 8.15, 12 rotatable bonds, 1 hydrogen bond donors, and 3 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-[(3-methylazetidin-1-yl)methyl]cyclohexyl]ethenyl]nona-2,4,7-trien-2-amine is sourced from PubChem (CID 142584839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).