(4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine

C26H41NS — CID 142584865

IUPAC(4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine
SMILESC=CC(=C/C)/C(=C\C(=C/C)\C(=C/CCC)SC=C(C)C)/C=C(/NC)C(C)CC
InChIInChI=1S/C26H41NS/c1-10-15-16-26(28-19-20(6)7)23(14-5)17-24(22(12-3)13-4)18-25(27-9)21(8)11-2/h12-14,16-19,21,27H,3,10-11,15H2,1-2,4-9H3/b22-13-,23-14+,24-17-,25-18+,26-16+
InChIKeyOSNHNIAAKLGXJR-DPOIGTCFSA-N
MW399.69 g/mol
LogP8.48
Rot. Bonds12

About (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine

(4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine (PubChem CID 142584865) has the molecular formula C26H41NS and a molecular weight of 399.69 g/mol. Its IUPAC name is (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine.

Molecular Properties

Compound Name(4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine
PubChem CID142584865
Molecular FormulaC26H41NS
Molecular Weight399.69 g/mol
Exact Mass399.30
IUPAC Name(4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine
SMILESC=CC(=C/C)/C(=C\C(=C/C)\C(=C/CCC)SC=C(C)C)/C=C(/NC)C(C)CC
InChIInChI=1S/C26H41NS/c1-10-15-16-26(28-19-20(6)7)23(14-5)17-24(22(12-3)13-4)18-25(27-9)21(8)11-2/h12-14,16-19,21,27H,3,10-11,15H2,1-2,4-9H3/b22-13-,23-14+,24-17-,25-18+,26-16+
InChIKeyOSNHNIAAKLGXJR-DPOIGTCFSA-N
XLogP8.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 58.48
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 (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine?
The IUPAC name of (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine (CID 142584865) is (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine.
What is the SMILES notation for (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine?
The canonical SMILES for (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine is C=CC(=C/C)/C(=C\C(=C/C)\C(=C/CCC)SC=C(C)C)/C=C(/NC)C(C)CC.
What is the InChIKey of (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine?
The InChIKey is OSNHNIAAKLGXJR-DPOIGTCFSA-N. The full InChI is InChI=1S/C26H41NS/c1-10-15-16-26(28-19-20(6)7)23(14-5)17-24(22(12-3)13-4)18-25(27-9)21(8)11-2/h12-14,16-19,21,27H,3,10-11,15H2,1-2,4-9H3/b22-13-,23-14+,24-17-,25-18+,26-16+.
What are the key properties of (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine?
(4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine has a molecular weight of 399.69 g/mol, XLogP of 8.48, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z,8E,9E)-8-ethylidene-N,3-dimethyl-9-(2-methylprop-1-enylsulfanyl)-6-[(3Z)-penta-1,3-dien-3-yl]trideca-4,6,9-trien-4-amine is sourced from PubChem (CID 142584865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).