(2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol

C36H43N3O — CID 142815351

IUPAC(2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol
SMILESC=C/C=C\C(=C/C)CN(CC(/C=C(\C)O)=C/C=C)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C36H43N3O/c1-6-10-19-30(9-4)26-38(27-31(18-8-3)25-29(5)40)28-34-35(32-20-14-12-15-21-32)37-36(39(34)24-11-7-2)33-22-16-13-17-23-33/h6,8-10,12-23,25,40H,1,3,7,11,24,26-28H2,2,4-5H3/b19-10-,29-25+,30-9+,31-18+
InChIKeyKUCXSMMUXFURLP-ZMIRWEKLSA-N
MW533.76 g/mol
LogP9.08
Rot. Bonds15

About (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol

(2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol (PubChem CID 142815351) has the molecular formula C36H43N3O and a molecular weight of 533.76 g/mol. Its IUPAC name is (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol.

Molecular Properties

Compound Name(2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol
PubChem CID142815351
Molecular FormulaC36H43N3O
Molecular Weight533.76 g/mol
Exact Mass533.34
IUPAC Name(2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol
SMILESC=C/C=C\C(=C/C)CN(CC(/C=C(\C)O)=C/C=C)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C36H43N3O/c1-6-10-19-30(9-4)26-38(27-31(18-8-3)25-29(5)40)28-34-35(32-20-14-12-15-21-32)37-36(39(34)24-11-7-2)33-22-16-13-17-23-33/h6,8-10,12-23,25,40H,1,3,7,11,24,26-28H2,2,4-5H3/b19-10-,29-25+,30-9+,31-18+
InChIKeyKUCXSMMUXFURLP-ZMIRWEKLSA-N
XLogP9.08
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.76
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol?
The IUPAC name of (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol (CID 142815351) is (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol.
What is the SMILES notation for (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol?
The canonical SMILES for (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol is C=C/C=C\C(=C/C)CN(CC(/C=C(\C)O)=C/C=C)Cc1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol?
The InChIKey is KUCXSMMUXFURLP-ZMIRWEKLSA-N. The full InChI is InChI=1S/C36H43N3O/c1-6-10-19-30(9-4)26-38(27-31(18-8-3)25-29(5)40)28-34-35(32-20-14-12-15-21-32)37-36(39(34)24-11-7-2)33-22-16-13-17-23-33/h6,8-10,12-23,25,40H,1,3,7,11,24,26-28H2,2,4-5H3/b19-10-,29-25+,30-9+,31-18+.
What are the key properties of (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol?
(2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol has a molecular weight of 533.76 g/mol, XLogP of 9.08, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-[[(3-butyl-2,5-diphenylimidazol-4-yl)methyl-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]amino]methyl]hepta-2,4,6-trien-2-ol is sourced from PubChem (CID 142815351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).