2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one

C21H21N3O — CID 142354672

IUPAC2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one
SMILESC=C/C=C(C)\C=C/CC1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H21N3O/c1-5-9-14(2)10-8-13-17-19-18(22-21(23-19)24(3)4)15-11-6-7-12-16(15)20(17)25/h5-12H,1,13H2,2-4H3/b10-8-,14-9-
InChIKeyAOBWNYPNEVOSNX-UDUICCPOSA-N
MW331.42 g/mol
LogP3.94
Rot. Bonds4

About 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one (PubChem CID 142354672) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one
PubChem CID142354672
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one
SMILESC=C/C=C(C)\C=C/CC1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H21N3O/c1-5-9-14(2)10-8-13-17-19-18(22-21(23-19)24(3)4)15-11-6-7-12-16(15)20(17)25/h5-12H,1,13H2,2-4H3/b10-8-,14-9-
InChIKeyAOBWNYPNEVOSNX-UDUICCPOSA-N
XLogP3.94
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one (CID 142354672) is 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one is C=C/C=C(C)\C=C/CC1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one?
The InChIKey is AOBWNYPNEVOSNX-UDUICCPOSA-N. The full InChI is InChI=1S/C21H21N3O/c1-5-9-14(2)10-8-13-17-19-18(22-21(23-19)24(3)4)15-11-6-7-12-16(15)20(17)25/h5-12H,1,13H2,2-4H3/b10-8-,14-9-.
What are the key properties of 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one has a molecular weight of 331.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 142354672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).