(3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine

C23H37N — CID 123541988

IUPAC(3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine
SMILESC=C(/C=C(/C)C=CC)/C(C)=C/C(=C\C)/C(C)=N/CCCC(C)CC
InChIInChI=1S/C23H37N/c1-9-13-19(5)16-20(6)21(7)17-23(11-3)22(8)24-15-12-14-18(4)10-2/h9,11,13,16-18H,6,10,12,14-15H2,1-5,7-8H3/b13-9?,19-16-,21-17+,23-11+,24-22+
InChIKeyPJPUSNNGCDHMEI-YUIMFUDGSA-N
MW327.56 g/mol
LogP7.24
Rot. Bonds10

About (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine

(3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine (PubChem CID 123541988) has the molecular formula C23H37N and a molecular weight of 327.56 g/mol. Its IUPAC name is (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine.

Molecular Properties

Compound Name(3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine
PubChem CID123541988
Molecular FormulaC23H37N
Molecular Weight327.56 g/mol
Exact Mass327.29
IUPAC Name(3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine
SMILESC=C(/C=C(/C)C=CC)/C(C)=C/C(=C\C)/C(C)=N/CCCC(C)CC
InChIInChI=1S/C23H37N/c1-9-13-19(5)16-20(6)21(7)17-23(11-3)22(8)24-15-12-14-18(4)10-2/h9,11,13,16-18H,6,10,12,14-15H2,1-5,7-8H3/b13-9?,19-16-,21-17+,23-11+,24-22+
InChIKeyPJPUSNNGCDHMEI-YUIMFUDGSA-N
XLogP7.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.56
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Lanopylin A2
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(4Z)-5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
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5-Methyl-4-(17-methyloctadec-12-enylidene)-2,3-dihydropyrrole
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3-methyl-5-penta-1,3-dienyl-3,4-dihydro-2H-pyrrole
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(5Z)-3-ethenyl-8-[(5E,7E)-5-fluoro-2,12-dimethyltrideca-1,3,5,7-tetraen-7-yl]-2,3,4,7-tetrahydroazocine
CID 169948391
(3E)-5-cyclopenta-1,4-dien-1-yl-3-(2-fluoropropan-2-yl)-7-methyl-N-(2-methylprop-2-enyl)nona-3,5-dien-2-imine
CID 144037573
3-methyl-5-[(1E,3E)-penta-1,3-dienyl]-3,4-dihydro-2H-pyrrole
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(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
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CID 163028765

Frequently Asked Questions

What is the IUPAC name of (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine?
The IUPAC name of (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine (CID 123541988) is (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine.
What is the SMILES notation for (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine?
The canonical SMILES for (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine is C=C(/C=C(/C)C=CC)/C(C)=C/C(=C\C)/C(C)=N/CCCC(C)CC.
What is the InChIKey of (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine?
The InChIKey is PJPUSNNGCDHMEI-YUIMFUDGSA-N. The full InChI is InChI=1S/C23H37N/c1-9-13-19(5)16-20(6)21(7)17-23(11-3)22(8)24-15-12-14-18(4)10-2/h9,11,13,16-18H,6,10,12,14-15H2,1-5,7-8H3/b13-9?,19-16-,21-17+,23-11+,24-22+.
What are the key properties of (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine?
(3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine has a molecular weight of 327.56 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E,7Z)-3-ethylidene-5,8-dimethyl-N-(4-methylhexyl)-6-methylideneundeca-4,7,9-trien-2-imine is sourced from PubChem (CID 123541988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).