4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine

C13H30Cl2N2O4P2 — CID 54588652

IUPAC4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine
SMILESCOP(=O)(CP(=O)(OC)N(C)CCCCCl)N(C)CCCCCl
InChIInChI=1S/C13H30Cl2N2O4P2/c1-16(11-7-5-9-14)22(18,20-3)13-23(19,21-4)17(2)12-8-6-10-15/h5-13H2,1-4H3
InChIKeyACMZSYNUNUXFRD-UHFFFAOYSA-N
MW411.25 g/mol
LogP4.52
Rot. Bonds14

About 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine

4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine (PubChem CID 54588652) has the molecular formula C13H30Cl2N2O4P2 and a molecular weight of 411.25 g/mol. Its IUPAC name is 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine
PubChem CID54588652
Molecular FormulaC13H30Cl2N2O4P2
Molecular Weight411.25 g/mol
Exact Mass410.11
IUPAC Name4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine
SMILESCOP(=O)(CP(=O)(OC)N(C)CCCCCl)N(C)CCCCCl
InChIInChI=1S/C13H30Cl2N2O4P2/c1-16(11-7-5-9-14)22(18,20-3)13-23(19,21-4)17(2)12-8-6-10-15/h5-13H2,1-4H3
InChIKeyACMZSYNUNUXFRD-UHFFFAOYSA-N
XLogP4.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine?
The IUPAC name of 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine (CID 54588652) is 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine is COP(=O)(CP(=O)(OC)N(C)CCCCCl)N(C)CCCCCl.
What is the InChIKey of 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine?
The InChIKey is ACMZSYNUNUXFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30Cl2N2O4P2/c1-16(11-7-5-9-14)22(18,20-3)13-23(19,21-4)17(2)12-8-6-10-15/h5-13H2,1-4H3.
What are the key properties of 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine?
4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine has a molecular weight of 411.25 g/mol, XLogP of 4.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[[4-chlorobutyl(methyl)amino]-methoxyphosphoryl]methyl-methoxyphosphoryl]-N-methylbutan-1-amine is sourced from PubChem (CID 54588652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).