N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide

C24H25BrCl2N4 — CID 88820107

IUPACN-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide
SMILESBr.Clc1ccc(C=CC(C=Cc2ccc(Cl)cc2)=NNC2=NC3CCCCC3N2)cc1
InChIInChI=1S/C24H24Cl2N4.BrH/c25-19-11-5-17(6-12-19)9-15-21(16-10-18-7-13-20(26)14-8-18)29-30-24-27-22-3-1-2-4-23(22)28-24;/h5-16,22-23H,1-4H2,(H2,27,28,30);1H
InChIKeyXJQKCMDQCLPARE-UHFFFAOYSA-N
MW520.30 g/mol
LogP6.51
Rot. Bonds5

About N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide

N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide (PubChem CID 88820107) has the molecular formula C24H25BrCl2N4 and a molecular weight of 520.30 g/mol. Its IUPAC name is N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide
PubChem CID88820107
Molecular FormulaC24H25BrCl2N4
Molecular Weight520.30 g/mol
Exact Mass518.06
IUPAC NameN-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide
SMILESBr.Clc1ccc(C=CC(C=Cc2ccc(Cl)cc2)=NNC2=NC3CCCCC3N2)cc1
InChIInChI=1S/C24H24Cl2N4.BrH/c25-19-11-5-17(6-12-19)9-15-21(16-10-18-7-13-20(26)14-8-18)29-30-24-27-22-3-1-2-4-23(22)28-24;/h5-16,22-23H,1-4H2,(H2,27,28,30);1H
InChIKeyXJQKCMDQCLPARE-UHFFFAOYSA-N
XLogP6.51
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.30
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide?
The IUPAC name of N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide (CID 88820107) is N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide.
What is the SMILES notation for N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide?
The canonical SMILES for N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide is Br.Clc1ccc(C=CC(C=Cc2ccc(Cl)cc2)=NNC2=NC3CCCCC3N2)cc1.
What is the InChIKey of N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide?
The InChIKey is XJQKCMDQCLPARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4.BrH/c25-19-11-5-17(6-12-19)9-15-21(16-10-18-7-13-20(26)14-8-18)29-30-24-27-22-3-1-2-4-23(22)28-24;/h5-16,22-23H,1-4H2,(H2,27,28,30);1H.
What are the key properties of N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide?
N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide has a molecular weight of 520.30 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-bis(4-chlorophenyl)penta-1,4-dien-3-ylideneamino]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-amine;hydrobromide is sourced from PubChem (CID 88820107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).