2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate

C13H32N3O4P — CID 175114153

IUPAC2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate
SMILESC[N+](C)(CCCNCCCCCCN)CCOP(=O)([O-])O
InChIInChI=1S/C13H32N3O4P/c1-16(2,12-13-20-21(17,18)19)11-7-10-15-9-6-4-3-5-8-14/h15H,3-14H2,1-2H3,(H-,17,18,19)
InChIKeyTXNWDUNXROPZMN-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.04
Rot. Bonds14

About 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate

2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate (PubChem CID 175114153) has the molecular formula C13H32N3O4P and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate.

Molecular Properties

Compound Name2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate
PubChem CID175114153
Molecular FormulaC13H32N3O4P
Molecular Weight325.39 g/mol
Exact Mass325.21
IUPAC Name2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate
SMILESC[N+](C)(CCCNCCCCCCN)CCOP(=O)([O-])O
InChIInChI=1S/C13H32N3O4P/c1-16(2,12-13-20-21(17,18)19)11-7-10-15-9-6-4-3-5-8-14/h15H,3-14H2,1-2H3,(H-,17,18,19)
InChIKeyTXNWDUNXROPZMN-UHFFFAOYSA-N
XLogP0.04
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.04
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

2-[dimethyl(4-sulfanylbutyl)azaniumyl]ethyl hydrogen phosphate
CID 118588471
2-[3-(6-aminohexanoylamino)propyl-diethylazaniumyl]ethyl hydrogen phosphate
CID 118588417
decasodium;N'-(6-aminohexyl)hexane-1,6-diamine;pentakis(methyl-dioxido-oxo-λ5-phosphane)
CID 91884765
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
2-[2-[3-(6-aminohexanoylamino)propanoylamino]ethoxy]ethyl-dimethyl-(2-phosphonooxyethyl)azanium
CID 118588413
2-(3-aminopropylamino)ethyl dihydrogen phosphate
CID 54046186
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate
CID 53249534
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate?
The IUPAC name of 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate (CID 175114153) is 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate.
What is the SMILES notation for 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate?
The canonical SMILES for 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate is C[N+](C)(CCCNCCCCCCN)CCOP(=O)([O-])O.
What is the InChIKey of 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate?
The InChIKey is TXNWDUNXROPZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H32N3O4P/c1-16(2,12-13-20-21(17,18)19)11-7-10-15-9-6-4-3-5-8-14/h15H,3-14H2,1-2H3,(H-,17,18,19).
What are the key properties of 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate?
2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate has a molecular weight of 325.39 g/mol, XLogP of 0.04, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-aminohexylamino)propyl-dimethylazaniumyl]ethyl hydrogen phosphate is sourced from PubChem (CID 175114153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).