2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene

C35H56N2O — CID 145155124

IUPAC2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene
SMILESC=C/C(C)=C\C(=C/C)\C(=N\c1cc(CNC(CO)C(=C)C)ccc1C)C(C)C.C=CCCC(CC)CCC
InChIInChI=1S/C25H36N2O.C10H20/c1-9-19(7)13-22(10-2)25(18(5)6)27-23-14-21(12-11-20(23)8)15-26-24(16-28)17(3)4;1-4-7-9-10(6-3)8-5-2/h9-14,18,24,26,28H,1,3,15-16H2,2,4-8H3;4,10H,1,5-9H2,2-3H3/b19-13-,22-10+,27-25+;
InChIKeyHWJJPRXWWJIXEM-UVBRBRFFSA-N
MW520.85 g/mol
LogP9.61
Rot. Bonds16

About 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene

2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene (PubChem CID 145155124) has the molecular formula C35H56N2O and a molecular weight of 520.85 g/mol. Its IUPAC name is 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene.

Molecular Properties

Compound Name2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene
PubChem CID145155124
Molecular FormulaC35H56N2O
Molecular Weight520.85 g/mol
Exact Mass520.44
IUPAC Name2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene
SMILESC=C/C(C)=C\C(=C/C)\C(=N\c1cc(CNC(CO)C(=C)C)ccc1C)C(C)C.C=CCCC(CC)CCC
InChIInChI=1S/C25H36N2O.C10H20/c1-9-19(7)13-22(10-2)25(18(5)6)27-23-14-21(12-11-20(23)8)15-26-24(16-28)17(3)4;1-4-7-9-10(6-3)8-5-2/h9-14,18,24,26,28H,1,3,15-16H2,2,4-8H3;4,10H,1,5-9H2,2-3H3/b19-13-,22-10+,27-25+;
InChIKeyHWJJPRXWWJIXEM-UVBRBRFFSA-N
XLogP9.61
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.85
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene with MolForge

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Related Compounds

2-[(2,5-Diaminophenyl)methylamino]propan-1-ol
CID 22662293
2-[(2,5-Diaminophenyl)methylamino]butan-1-ol
CID 22662408
2-[(2,5-Diaminophenyl)methylamino]butan-1-ol;hydrochloride
CID 22662430
2-(4-Amino-2-methylanilino)-3-methylbutan-1-ol
CID 23104276
2-(4-Amino-3-methylanilino)-3-methylbutan-1-ol
CID 23104293
(2R)-2-[(3-aminophenyl)methylamino]propan-1-ol
CID 54440615
2-[(3-Aminophenyl)methylamino]pentan-1-ol
CID 70141579
(3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine
CID 138642388
(Z,4E)-5-[5-[[[(2R)-butan-2-yl]amino]methyl]-2-methylphenyl]imino-4-(dimethylaminomethylidene)-2,6-dimethyloct-2-enal
CID 138642478
2-[(3-Amino-2-ethylphenyl)methylamino]-3-methylbutan-1-ol
CID 141100272
N-(1-cyclohexylethenyl)-4-[N-(2,5-dimethylphenyl)-C-methylcarbonimidoyl]cyclohexa-2,4-dien-1-amine
CID 141972628
Ethane;2-imino-2-[4-methyl-2-(propan-2-ylamino)phenyl]ethanol
CID 142338004

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene?
The IUPAC name of 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene (CID 145155124) is 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene.
What is the SMILES notation for 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene?
The canonical SMILES for 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene is C=C/C(C)=C\C(=C/C)\C(=N\c1cc(CNC(CO)C(=C)C)ccc1C)C(C)C.C=CCCC(CC)CCC.
What is the InChIKey of 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene?
The InChIKey is HWJJPRXWWJIXEM-UVBRBRFFSA-N. The full InChI is InChI=1S/C25H36N2O.C10H20/c1-9-19(7)13-22(10-2)25(18(5)6)27-23-14-21(12-11-20(23)8)15-26-24(16-28)17(3)4;1-4-7-9-10(6-3)8-5-2/h9-14,18,24,26,28H,1,3,15-16H2,2,4-8H3;4,10H,1,5-9H2,2-3H3/b19-13-,22-10+,27-25+;.
What are the key properties of 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene?
2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene has a molecular weight of 520.85 g/mol, XLogP of 9.61, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol;5-ethyloct-1-ene is sourced from PubChem (CID 145155124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).