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

C13H20Cl4IN2O2PS — CID 163745030

IUPACN-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESO=P(OCc1ccc(I)s1)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C13H20Cl4IN2O2PS/c14-3-7-19(8-4-15)23(21,20(9-5-16)10-6-17)22-11-12-1-2-13(18)24-12/h1-2H,3-11H2
InChIKeyLLCBCCKFSYJCMG-UHFFFAOYSA-N
MW568.07 g/mol
LogP5.54
Rot. Bonds13

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

N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 163745030) has the molecular formula C13H20Cl4IN2O2PS and a molecular weight of 568.07 g/mol. Its IUPAC name is N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound NameN-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID163745030
Molecular FormulaC13H20Cl4IN2O2PS
Molecular Weight568.07 g/mol
Exact Mass565.88
IUPAC NameN-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
SMILESO=P(OCc1ccc(I)s1)(N(CCCl)CCCl)N(CCCl)CCCl
InChIInChI=1S/C13H20Cl4IN2O2PS/c14-3-7-19(8-4-15)23(21,20(9-5-16)10-6-17)22-11-12-1-2-13(18)24-12/h1-2H,3-11H2
InChIKeyLLCBCCKFSYJCMG-UHFFFAOYSA-N
XLogP5.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.07
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[bis(2-chloroethyl)amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
CID 58463576
N-[bis(2-chloroethyl)amino-[(5-nitrothiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine
CID 58463578
N-[amino-[(5-methylthiophen-2-yl)methoxy]phosphoryl]-N-(2-chloroethyl)propan-1-amine;nitromethane
CID 123333736
N-[bis(2-chloroethyl)amino-[(2-nitro-2,3-dihydrothiophen-5-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 89385563
N-[bis(2-chloroethyl)amino-(2-bromoethoxy)phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 10004032
2-chloro-N-(2-chloroethyl)-N-[chloro(phenylmethoxy)phosphoryl]ethan(15N)amine
CID 10019617
2-[bis[bis(2-chloroethyl)amino]phosphoryloxy]ethanesulfinate
CID 58935369
N-benzyl-N-[[benzyl(2-chloroethyl)amino]-methoxyphosphoryl]-2-chloroethanamine
CID 143387245
1,1'-biphenyl;bis(2-chloroethyl)aminophosphonic acid
CID 21117531
2-chloro-N-(2-chloroethyl)-N-[chloromethyl(fluoro)phosphoryl]ethanamine
CID 98574419
2-hydroxyethyl-[2-(5-iodothiophen-2-yl)ethyl]-dimethylazanium
CID 137375786
4-[bis(2-chloroethyl)amino-methylphosphoryl]oxy-4-(5-nitrothiophen-2-yl)butan-2-one
CID 58463667

Frequently Asked Questions

What is the IUPAC name of N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The IUPAC name of N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine (CID 163745030) is N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is O=P(OCc1ccc(I)s1)(N(CCCl)CCCl)N(CCCl)CCCl.
What is the InChIKey of N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is LLCBCCKFSYJCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl4IN2O2PS/c14-3-7-19(8-4-15)23(21,20(9-5-16)10-6-17)22-11-12-1-2-13(18)24-12/h1-2H,3-11H2.
What are the key properties of N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine?
N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 568.07 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-chloroethyl)amino-[(5-iodothiophen-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine is sourced from PubChem (CID 163745030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).