N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine

C27H43N — CID 123309160

IUPACN-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine
SMILESC=C=C(CCCCC=C)C(=C)CCCCC(C)/C(=C\N=C(C)C)C(C)CC=C
InChIInChI=1S/C27H43N/c1-9-12-13-14-20-26(11-3)23(6)18-15-16-19-25(8)27(21-28-22(4)5)24(7)17-10-2/h9-10,21,24-25H,1-3,6,12-20H2,4-5,7-8H3/b27-21-
InChIKeyLSBBZUPQNGQKOT-MEFGMAGPSA-N
MW381.65 g/mol
LogP8.77
Rot. Bonds16

About N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine

N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine (PubChem CID 123309160) has the molecular formula C27H43N and a molecular weight of 381.65 g/mol. Its IUPAC name is N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine
PubChem CID123309160
Molecular FormulaC27H43N
Molecular Weight381.65 g/mol
Exact Mass381.34
IUPAC NameN-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine
SMILESC=C=C(CCCCC=C)C(=C)CCCCC(C)/C(=C\N=C(C)C)C(C)CC=C
InChIInChI=1S/C27H43N/c1-9-12-13-14-20-26(11-3)23(6)18-15-16-19-25(8)27(21-28-22(4)5)24(7)17-10-2/h9-10,21,24-25H,1-3,6,12-20H2,4-5,7-8H3/b27-21-
InChIKeyLSBBZUPQNGQKOT-MEFGMAGPSA-N
XLogP8.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 58.77
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-N-[(1Z)-3-[4-(2-methylhexa-1,5-dien-3-yl)cyclohexyl]buta-1,3-dienyl]hex-5-en-3-imine
CID 134298790
2-Butan-2-yl-5-methyl-3,4-dihydropyridine
CID 89004526
N-[(Z)-4-(3-methylbutan-2-yl)-5-propyloct-1-enyl]butan-2-imine
CID 89044940
1,4-Dimethyl-4a,5,6,7,8,9,10,11,12,13,14,14a-dodecahydrocyclododeca[c]pyridine
CID 89994118
2,3-Dimethyl-5-pentyl-3,4-dihydropyridine
CID 90804373
N-(3-ethyl-2-methyloct-1-enyl)prop-1-en-1-imine
CID 123267671
N-(3-cyclohexadecylbut-1-enyl)propan-2-imine
CID 123559343
12,15-Dimethyl-13-azabicyclo[9.4.0]pentadeca-12,14-diene
CID 124196302
15,18-Dimethyl-16-azabicyclo[12.4.0]octadeca-15,17-diene
CID 126615375
N-[(E)-2-ethenyl-3-pentylnon-1-enyl]prop-2-en-1-imine
CID 126626428
N-[(E)-2-ethenyl-3-hexylnon-1-enyl]propan-1-imine
CID 126626483
N-[(1Z)-buta-1,3-dienyl]-4-pentyldec-1-en-3-imine
CID 126626544

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine?
The IUPAC name of N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine (CID 123309160) is N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine.
What is the SMILES notation for N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine?
The canonical SMILES for N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine is C=C=C(CCCCC=C)C(=C)CCCCC(C)/C(=C\N=C(C)C)C(C)CC=C.
What is the InChIKey of N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine?
The InChIKey is LSBBZUPQNGQKOT-MEFGMAGPSA-N. The full InChI is InChI=1S/C27H43N/c1-9-12-13-14-20-26(11-3)23(6)18-15-16-19-25(8)27(21-28-22(4)5)24(7)17-10-2/h9-10,21,24-25H,1-3,6,12-20H2,4-5,7-8H3/b27-21-.
What are the key properties of N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine?
N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine has a molecular weight of 381.65 g/mol, XLogP of 8.77, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-9-ethenylidene-3-methyl-8-methylidene-2-pent-4-en-2-ylpentadeca-1,14-dienyl]propan-2-imine is sourced from PubChem (CID 123309160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).