2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium

C17H38N4O7P+ — CID 118588413

IUPAC2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium
SMILESC[N+](C)(CCOCCNC(=O)CCNC(=O)CCCCCN)CCOP(=O)(O)O
InChIInChI=1S/C17H37N4O7P/c1-21(2,12-15-28-29(24,25)26)11-14-27-13-10-20-17(23)7-9-19-16(22)6-4-3-5-8-18/h3-15,18H2,1-2H3,(H3-,19,20,22,23,24,25,26)/p+1
InChIKeyLQXFRYIEJXNLGM-UHFFFAOYSA-O
MW441.49 g/mol
LogP-0.67
Rot. Bonds18

About 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium

2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium (PubChem CID 118588413) has the molecular formula C17H38N4O7P+ and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Name2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium
PubChem CID118588413
Molecular FormulaC17H38N4O7P+
Molecular Weight441.49 g/mol
Exact Mass441.25
IUPAC Name2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium
SMILESC[N+](C)(CCOCCNC(=O)CCNC(=O)CCCCCN)CCOP(=O)(O)O
InChIInChI=1S/C17H37N4O7P/c1-21(2,12-15-28-29(24,25)26)11-14-27-13-10-20-17(23)7-9-19-16(22)6-4-3-5-8-18/h3-15,18H2,1-2H3,(H3-,19,20,22,23,24,25,26)/p+1
InChIKeyLQXFRYIEJXNLGM-UHFFFAOYSA-O
XLogP-0.67
TPSA160.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

6-amino-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 178049768
16-amino-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]hexadecanamide;ethane
CID 145370854
7-amino-N-(2-but-3-enoxyethyl)heptanamide
CID 114183717
2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate
CID 118588417
6-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]hexanamide
CID 106236522
7-amino-N-(3-methoxypropyl)heptanamide
CID 43153320
2-[hydroxy(methyl)phosphoryl]oxyethyl-dimethyl-[2-[2-(prop-2-enoxycarbonylamino)ethoxy]ethyl]azanium
CID 163751657
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
2-[2-(5-aminopentanoylamino)ethoxy]acetic acid
CID 79457859
4-amino-N-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 145188206
2-(undec-10-enoylamino)ethyl dihydrogen phosphate
CID 10380486
6-[[5-(2-methoxyethylamino)-5-oxopentanoyl]amino]hexyl dihydrogen phosphate
CID 118012875

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium?
The IUPAC name of 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium (CID 118588413) is 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium.
What is the SMILES notation for 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium?
The canonical SMILES for 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium is C[N+](C)(CCOCCNC(=O)CCNC(=O)CCCCCN)CCOP(=O)(O)O.
What is the InChIKey of 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium?
The InChIKey is LQXFRYIEJXNLGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H37N4O7P/c1-21(2,12-15-28-29(24,25)26)11-14-27-13-10-20-17(23)7-9-19-16(22)6-4-3-5-8-18/h3-15,18H2,1-2H3,(H3-,19,20,22,23,24,25,26)/p+1.
What are the key properties of 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium?
2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium has a molecular weight of 441.49 g/mol, XLogP of -0.67, 18 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 118588413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).