3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium

C32H61N6O3+3 — CID 89104422

IUPAC3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium
SMILESC[N+](C)(CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCCN)CCCNC(=O)c1ccccc1C=O
InChIInChI=1S/C32H59N6O3/c1-36(2,25-14-21-35-32(41)30-17-10-9-16-29(30)28-39)22-11-7-8-18-31(40)34-20-13-24-38(5,6)27-15-26-37(3,4)23-12-19-33/h9-10,16-17,28H,7-8,11-15,18-27,33H2,1-6H3/q+1/p+2
InChIKeyCYWHDONXIKYBLL-UHFFFAOYSA-P
MW577.88 g/mol
LogP2.65
Rot. Bonds23

About 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium

3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium (PubChem CID 89104422) has the molecular formula C32H61N6O3+3 and a molecular weight of 577.88 g/mol. Its IUPAC name is 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium.

Molecular Properties

Compound Name3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium
PubChem CID89104422
Molecular FormulaC32H61N6O3+3
Molecular Weight577.88 g/mol
Exact Mass577.48
IUPAC Name3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium
SMILESC[N+](C)(CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCCN)CCCNC(=O)c1ccccc1C=O
InChIInChI=1S/C32H59N6O3/c1-36(2,25-14-21-35-32(41)30-17-10-9-16-29(30)28-39)22-11-7-8-18-31(40)34-20-13-24-38(5,6)27-15-26-37(3,4)23-12-19-33/h9-10,16-17,28H,7-8,11-15,18-27,33H2,1-6H3/q+1/p+2
InChIKeyCYWHDONXIKYBLL-UHFFFAOYSA-P
XLogP2.65
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.88
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The IUPAC name of 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium (CID 89104422) is 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium.
What is the SMILES notation for 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The canonical SMILES for 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium is C[N+](C)(CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCCN)CCCNC(=O)c1ccccc1C=O.
What is the InChIKey of 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The InChIKey is CYWHDONXIKYBLL-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H59N6O3/c1-36(2,25-14-21-35-32(41)30-17-10-9-16-29(30)28-39)22-11-7-8-18-31(40)34-20-13-24-38(5,6)27-15-26-37(3,4)23-12-19-33/h9-10,16-17,28H,7-8,11-15,18-27,33H2,1-6H3/q+1/p+2.
What are the key properties of 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium?
3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium has a molecular weight of 577.88 g/mol, XLogP of 2.65, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-[3-[3-[6-[3-[(2-formylbenzoyl)amino]propyl-dimethylazaniumyl]hexanoylamino]propyl-dimethylazaniumyl]propyl]-dimethylazanium is sourced from PubChem (CID 89104422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).