N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

C13H22Cl4N5O4P — CID 10791059

IUPACN-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESCn1c([N+](=O)[O-])cnc1COP(=O)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C13H22Cl4N5O4P/c1-19-12(18-10-13(19)22(23)24)11-26-27(25,20(6-2-14)7-3-15)21(8-4-16)9-5-17/h10H,2-9,11H2,1H3
InChIKeyVAQNBGFTRJCIAZ-UHFFFAOYSA-N
MW485.14 g/mol
LogP3.51
Rot. Bonds14

About N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 10791059) has the molecular formula C13H22Cl4N5O4P and a molecular weight of 485.14 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID10791059
Molecular FormulaC13H22Cl4N5O4P
Molecular Weight485.14 g/mol
Exact Mass483.02
IUPAC NameN-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESCn1c([N+](=O)[O-])cnc1COP(=O)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C13H22Cl4N5O4P/c1-19-12(18-10-13(19)22(23)24)11-26-27(25,20(6-2-14)7-3-15)21(8-4-16)9-5-17/h10H,2-9,11H2,1H3
InChIKeyVAQNBGFTRJCIAZ-UHFFFAOYSA-N
XLogP3.51
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.14
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 10791059) is N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is Cn1c([N+](=O)[O-])cnc1COP(=O)(N(CCCl)CCCl)N(CCCl)CCCl.
What is the InChIKey of N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is VAQNBGFTRJCIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl4N5O4P/c1-19-12(18-10-13(19)22(23)24)11-26-27(25,20(6-2-14)7-3-15)21(8-4-16)9-5-17/h10H,2-9,11H2,1H3.
What are the key properties of N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 485.14 g/mol, XLogP of 3.51, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-[(1-methyl-5-nitroimidazol-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 10791059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).