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

C25H36N2O — CID 145155125

IUPAC2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol
SMILESC=C/C(C)=C\C(=C/C)\C(=N\c1cc(CNC(CO)C(=C)C)ccc1C)C(C)C
InChIInChI=1S/C25H36N2O/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/h9-14,18,24,26,28H,1,3,15-16H2,2,4-8H3/b19-13-,22-10+,27-25+
InChIKeyKERBOZZNEZZRFH-DUZHCVQNSA-N
MW380.58 g/mol
LogP5.83
Rot. Bonds10

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

2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol (PubChem CID 145155125) has the molecular formula C25H36N2O and a molecular weight of 380.58 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.

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
PubChem CID145155125
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
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
SMILESC=C/C(C)=C\C(=C/C)\C(=N\c1cc(CNC(CO)C(=C)C)ccc1C)C(C)C
InChIInChI=1S/C25H36N2O/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/h9-14,18,24,26,28H,1,3,15-16H2,2,4-8H3/b19-13-,22-10+,27-25+
InChIKeyKERBOZZNEZZRFH-DUZHCVQNSA-N
XLogP5.83
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.83
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'}

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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?
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 (CID 145155125) 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.
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?
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 is C=C/C(C)=C\C(=C/C)\C(=N\c1cc(CNC(CO)C(=C)C)ccc1C)C(C)C.
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?
The InChIKey is KERBOZZNEZZRFH-DUZHCVQNSA-N. The full InChI is InChI=1S/C25H36N2O/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/h9-14,18,24,26,28H,1,3,15-16H2,2,4-8H3/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?
2-[[3-[[(4E,5Z)-4-ethylidene-2,6-dimethylocta-5,7-dien-3-ylidene]amino]-4-methylphenyl]methylamino]-3-methylbut-3-en-1-ol has a molecular weight of 380.58 g/mol, XLogP of 5.83, 10 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 is sourced from PubChem (CID 145155125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).