N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

C13H22Cl4N3O4PS — CID 89385563

IUPACN-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESO=[N+]([O-])C1CC=C(COP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)S1
InChIInChI=1S/C13H22Cl4N3O4PS/c14-3-7-18(8-4-15)25(23,19(9-5-16)10-6-17)24-11-12-1-2-13(26-12)20(21)22/h1,13H,2-11H2
InChIKeyRNBFLAJNKZTVKI-UHFFFAOYSA-N
MW489.19 g/mol
LogP4.29
Rot. Bonds14

About N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine

N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 89385563) has the molecular formula C13H22Cl4N3O4PS and a molecular weight of 489.19 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID89385563
Molecular FormulaC13H22Cl4N3O4PS
Molecular Weight489.19 g/mol
Exact Mass486.98
IUPAC NameN-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESO=[N+]([O-])C1CC=C(COP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)S1
InChIInChI=1S/C13H22Cl4N3O4PS/c14-3-7-18(8-4-15)25(23,19(9-5-16)10-6-17)24-11-12-1-2-13(26-12)20(21)22/h1,13H,2-11H2
InChIKeyRNBFLAJNKZTVKI-UHFFFAOYSA-N
XLogP4.29
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.19
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 89385563) is N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is O=[N+]([O-])C1CC=C(COP(=O)(N(CCCl)CCCl)N(CCCl)CCCl)S1.
What is the InChIKey of N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is RNBFLAJNKZTVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22Cl4N3O4PS/c14-3-7-18(8-4-15)25(23,19(9-5-16)10-6-17)24-11-12-1-2-13(26-12)20(21)22/h1,13H,2-11H2.
What are the key properties of N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 489.19 g/mol, XLogP of 4.29, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 89385563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).