3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine

C20H32N7O+ — CID 134353355

IUPAC3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine
SMILESCOc1cc(/N=N/c2n(CCCN)cc[n+]2CCCN)ccc1N1CCCC1
InChIInChI=1S/C20H32N7O/c1-28-19-16-17(6-7-18(19)25-10-2-3-11-25)23-24-20-26(12-4-8-21)14-15-27(20)13-5-9-22/h6-7,14-16H,2-5,8-13,21-22H2,1H3/q+1
InChIKeyVQAOQTZOHZVYAV-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.50
Rot. Bonds10

About 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine

3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine (PubChem CID 134353355) has the molecular formula C20H32N7O+ and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine
PubChem CID134353355
Molecular FormulaC20H32N7O+
Molecular Weight386.52 g/mol
Exact Mass386.27
IUPAC Name3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine
SMILESCOc1cc(/N=N/c2n(CCCN)cc[n+]2CCCN)ccc1N1CCCC1
InChIInChI=1S/C20H32N7O/c1-28-19-16-17(6-7-18(19)25-10-2-3-11-25)23-24-20-26(12-4-8-21)14-15-27(20)13-5-9-22/h6-7,14-16H,2-5,8-13,21-22H2,1H3/q+1
InChIKeyVQAOQTZOHZVYAV-UHFFFAOYSA-N
XLogP2.50
TPSA98.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine?
The IUPAC name of 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine (CID 134353355) is 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine is COc1cc(/N=N/c2n(CCCN)cc[n+]2CCCN)ccc1N1CCCC1.
What is the InChIKey of 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine?
The InChIKey is VQAOQTZOHZVYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N7O/c1-28-19-16-17(6-7-18(19)25-10-2-3-11-25)23-24-20-26(12-4-8-21)14-15-27(20)13-5-9-22/h6-7,14-16H,2-5,8-13,21-22H2,1H3/q+1.
What are the key properties of 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine?
3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine has a molecular weight of 386.52 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-aminopropyl)-2-[(3-methoxy-4-pyrrolidin-1-ylphenyl)diazenyl]imidazol-3-ium-1-yl]propan-1-amine is sourced from PubChem (CID 134353355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).