2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate

C15H34N3O5P — CID 118588417

IUPAC2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate
SMILESCC[N+](CC)(CCCNC(=O)CCCCCN)CCOP(=O)([O-])O
InChIInChI=1S/C15H34N3O5P/c1-3-18(4-2,13-14-23-24(20,21)22)12-8-11-17-15(19)9-6-5-7-10-16/h3-14,16H2,1-2H3,(H2-,17,19,20,21,22)
InChIKeyWLCGKYXUZLHKBH-UHFFFAOYSA-N
MW367.43 g/mol
LogP0.35
Rot. Bonds15

About 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate

2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate (PubChem CID 118588417) has the molecular formula C15H34N3O5P and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate.

Molecular Properties

Compound Name2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate
PubChem CID118588417
Molecular FormulaC15H34N3O5P
Molecular Weight367.43 g/mol
Exact Mass367.22
IUPAC Name2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate
SMILESCC[N+](CC)(CCCNC(=O)CCCCCN)CCOP(=O)([O-])O
InChIInChI=1S/C15H34N3O5P/c1-3-18(4-2,13-14-23-24(20,21)22)12-8-11-17-15(19)9-6-5-7-10-16/h3-14,16H2,1-2H3,(H2-,17,19,20,21,22)
InChIKeyWLCGKYXUZLHKBH-UHFFFAOYSA-N
XLogP0.35
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-(3-methoxypropyl)heptanamide
CID 43153320
5-amino-N-[5-(propanoylamino)pentyl]pentanamide
CID 170966361
3-(docosanoylamino)propyl-triethylazanium chloride
CID 175534194
2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium
CID 118588413
7-amino-N-butylheptanamide
CID 24689519
6-amino-N-butylhexanamide
CID 14914743
6-amino-N-(7-aminoheptyl)hexanamide
CID 56980494
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(9-aminononyl)nonanamide
CID 154091260
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate?
The IUPAC name of 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate (CID 118588417) is 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate.
What is the SMILES notation for 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate?
The canonical SMILES for 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate is CC[N+](CC)(CCCNC(=O)CCCCCN)CCOP(=O)([O-])O.
What is the InChIKey of 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate?
The InChIKey is WLCGKYXUZLHKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N3O5P/c1-3-18(4-2,13-14-23-24(20,21)22)12-8-11-17-15(19)9-6-5-7-10-16/h3-14,16H2,1-2H3,(H2-,17,19,20,21,22).
What are the key properties of 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate?
2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate has a molecular weight of 367.43 g/mol, XLogP of 0.35, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate is sourced from PubChem (CID 118588417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).