(1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one

C33H42N4O — CID 122177472

IUPAC(1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCCCC)nc2ccccc21
InChIInChI=1S/C33H42N4O/c1-3-5-7-9-15-25-36-30-19-13-11-17-28(30)34-32(36)23-21-27(38)22-24-33-35-29-18-12-14-20-31(29)37(33)26-16-10-8-6-4-2/h11-14,17-24H,3-10,15-16,25-26H2,1-2H3/b23-21+,24-22+
InChIKeyAGBGNGXJVTZAPY-MBALSZOMSA-N
MW510.73 g/mol
LogP8.62
Rot. Bonds16

About (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one (PubChem CID 122177472) has the molecular formula C33H42N4O and a molecular weight of 510.73 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one
PubChem CID122177472
Molecular FormulaC33H42N4O
Molecular Weight510.73 g/mol
Exact Mass510.34
IUPAC Name(1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one
SMILESCCCCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCCCC)nc2ccccc21
InChIInChI=1S/C33H42N4O/c1-3-5-7-9-15-25-36-30-19-13-11-17-28(30)34-32(36)23-21-27(38)22-24-33-35-29-18-12-14-20-31(29)37(33)26-16-10-8-6-4-2/h11-14,17-24H,3-10,15-16,25-26H2,1-2H3/b23-21+,24-22+
InChIKeyAGBGNGXJVTZAPY-MBALSZOMSA-N
XLogP8.62
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one (CID 122177472) is (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one is CCCCCCCn1c(/C=C/C(=O)/C=C/c2nc3ccccc3n2CCCCCCC)nc2ccccc21.
What is the InChIKey of (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one?
The InChIKey is AGBGNGXJVTZAPY-MBALSZOMSA-N. The full InChI is InChI=1S/C33H42N4O/c1-3-5-7-9-15-25-36-30-19-13-11-17-28(30)34-32(36)23-21-27(38)22-24-33-35-29-18-12-14-20-31(29)37(33)26-16-10-8-6-4-2/h11-14,17-24H,3-10,15-16,25-26H2,1-2H3/b23-21+,24-22+.
What are the key properties of (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one has a molecular weight of 510.73 g/mol, XLogP of 8.62, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(1-heptylbenzimidazol-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 122177472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).