[7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium

C24H35ClN3O+ — CID 70586318

IUPAC[7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCC(CCCCc1cc(N)cc(Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C24H34ClN3O/c1-4-28(2,3)15-14-23(27-24(29)20-11-6-5-7-12-20)13-9-8-10-19-16-21(25)18-22(26)17-19/h5-7,11-12,16-18,23H,4,8-10,13-15,26H2,1-3H3/p+1
InChIKeyKAGBMBVSJQSUQC-UHFFFAOYSA-O
MW417.02 g/mol
LogP4.92
Rot. Bonds11

About [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium

[7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium (PubChem CID 70586318) has the molecular formula C24H35ClN3O+ and a molecular weight of 417.02 g/mol. Its IUPAC name is [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium.

Molecular Properties

Compound Name[7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium
PubChem CID70586318
Molecular FormulaC24H35ClN3O+
Molecular Weight417.02 g/mol
Exact Mass416.25
IUPAC Name[7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CCC(CCCCc1cc(N)cc(Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C24H34ClN3O/c1-4-28(2,3)15-14-23(27-24(29)20-11-6-5-7-12-20)13-9-8-10-19-16-21(25)18-22(26)17-19/h5-7,11-12,16-18,23H,4,8-10,13-15,26H2,1-3H3/p+1
InChIKeyKAGBMBVSJQSUQC-UHFFFAOYSA-O
XLogP4.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.02
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium?
The IUPAC name of [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium (CID 70586318) is [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium.
What is the SMILES notation for [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium?
The canonical SMILES for [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium is CC[N+](C)(C)CCC(CCCCc1cc(N)cc(Cl)c1)NC(=O)c1ccccc1.
What is the InChIKey of [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium?
The InChIKey is KAGBMBVSJQSUQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34ClN3O/c1-4-28(2,3)15-14-23(27-24(29)20-11-6-5-7-12-20)13-9-8-10-19-16-21(25)18-22(26)17-19/h5-7,11-12,16-18,23H,4,8-10,13-15,26H2,1-3H3/p+1.
What are the key properties of [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium?
[7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium has a molecular weight of 417.02 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(3-amino-5-chlorophenyl)-3-benzamidoheptyl]-ethyl-dimethylazanium is sourced from PubChem (CID 70586318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).