13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine

C31H69N2O7P3 — CID 87880304

IUPAC13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine
SMILESCCOP(=O)(CCCCCCCCCCC(N)CC)OP(C)(=O)OP(=O)(CCCCCCCCCCC(N)CC)OCC
InChIInChI=1S/C31H69N2O7P3/c1-6-30(32)26-22-18-14-10-12-16-20-24-28-42(35,37-8-3)39-41(5,34)40-43(36,38-9-4)29-25-21-17-13-11-15-19-23-27-31(33)7-2/h30-31H,6-29,32-33H2,1-5H3
InChIKeyLLTGENIOWXJINK-UHFFFAOYSA-N
MW674.82 g/mol
LogP10.80
Rot. Bonds32

About 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine

13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine (PubChem CID 87880304) has the molecular formula C31H69N2O7P3 and a molecular weight of 674.82 g/mol. Its IUPAC name is 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine.

Molecular Properties

Compound Name13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine
PubChem CID87880304
Molecular FormulaC31H69N2O7P3
Molecular Weight674.82 g/mol
Exact Mass674.43
IUPAC Name13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine
SMILESCCOP(=O)(CCCCCCCCCCC(N)CC)OP(C)(=O)OP(=O)(CCCCCCCCCCC(N)CC)OCC
InChIInChI=1S/C31H69N2O7P3/c1-6-30(32)26-22-18-14-10-12-16-20-24-28-42(35,37-8-3)39-41(5,34)40-43(36,38-9-4)29-25-21-17-13-11-15-19-23-27-31(33)7-2/h30-31H,6-29,32-33H2,1-5H3
InChIKeyLLTGENIOWXJINK-UHFFFAOYSA-N
XLogP10.80
TPSA140.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 510.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[11-aminoundecyl(ethoxy)phosphoryl]oxy-methylphosphinic acid
CID 87929330
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
8-diethoxyphosphoryloctan-1-ol
CID 10515886
5-diethoxyphosphorylpentanenitrile
CID 54374059
tridecan-3-amine
CID 19435959
13-diethoxyphosphoryltridecanoic acid
CID 87637864
11-diethoxyphosphorylundecanoic acid
CID 45158998
tetradecan-3-amine;hydrobromide
CID 173393490
tetradecane-3,11-diamine
CID 170279817
tritriactan-3-amine;hydrochloride
CID 173389490
6-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]hex-1-ene
CID 129362430

Frequently Asked Questions

What is the IUPAC name of 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine?
The IUPAC name of 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine (CID 87880304) is 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine.
What is the SMILES notation for 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine?
The canonical SMILES for 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine is CCOP(=O)(CCCCCCCCCCC(N)CC)OP(C)(=O)OP(=O)(CCCCCCCCCCC(N)CC)OCC.
What is the InChIKey of 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine?
The InChIKey is LLTGENIOWXJINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H69N2O7P3/c1-6-30(32)26-22-18-14-10-12-16-20-24-28-42(35,37-8-3)39-41(5,34)40-43(36,38-9-4)29-25-21-17-13-11-15-19-23-27-31(33)7-2/h30-31H,6-29,32-33H2,1-5H3.
What are the key properties of 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine?
13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine has a molecular weight of 674.82 g/mol, XLogP of 10.80, 32 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[[11-aminotridecyl(ethoxy)phosphoryl]oxy-methylphosphoryl]oxy-ethoxyphosphoryl]tridecan-3-amine is sourced from PubChem (CID 87880304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).