(2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol

C25H38N2O — CID 139542184

IUPAC(2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol
SMILESC=C/C=C(CN(CCNC/C(C=C)=C/C=C)CC(/C=C\C)=C/CC)\C(O)=C/C
InChIInChI=1S/C25H38N2O/c1-7-13-22(11-5)19-26-17-18-27(20-23(14-8-2)15-9-3)21-24(16-10-4)25(28)12-6/h7-8,10-16,26,28H,1,4-5,9,17-21H2,2-3,6H3/b14-8-,22-13+,23-15+,24-16-,25-12+
InChIKeyQSBZEPUBACOKSF-PKUSOHCBSA-N
MW382.59 g/mol
LogP5.66
Rot. Bonds15

About (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol

(2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol (PubChem CID 139542184) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol.

Molecular Properties

Compound Name(2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol
PubChem CID139542184
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC Name(2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol
SMILESC=C/C=C(CN(CCNC/C(C=C)=C/C=C)CC(/C=C\C)=C/CC)\C(O)=C/C
InChIInChI=1S/C25H38N2O/c1-7-13-22(11-5)19-26-17-18-27(20-23(14-8-2)15-9-3)21-24(16-10-4)25(28)12-6/h7-8,10-16,26,28H,1,4-5,9,17-21H2,2-3,6H3/b14-8-,22-13+,23-15+,24-16-,25-12+
InChIKeyQSBZEPUBACOKSF-PKUSOHCBSA-N
XLogP5.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol?
The IUPAC name of (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol (CID 139542184) is (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol.
What is the SMILES notation for (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol?
The canonical SMILES for (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol is C=C/C=C(CN(CCNC/C(C=C)=C/C=C)CC(/C=C\C)=C/CC)\C(O)=C/C.
What is the InChIKey of (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol?
The InChIKey is QSBZEPUBACOKSF-PKUSOHCBSA-N. The full InChI is InChI=1S/C25H38N2O/c1-7-13-22(11-5)19-26-17-18-27(20-23(14-8-2)15-9-3)21-24(16-10-4)25(28)12-6/h7-8,10-16,26,28H,1,4-5,9,17-21H2,2-3,6H3/b14-8-,22-13+,23-15+,24-16-,25-12+.
What are the key properties of (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol?
(2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol has a molecular weight of 382.59 g/mol, XLogP of 5.66, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-[[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]ethyl-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]methyl]hepta-2,4,6-trien-3-ol is sourced from PubChem (CID 139542184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).