N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine

C14H32Cl4N6O2P2 — CID 157238264

IUPACN,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine
SMILESO=P1(N(CCCl)CCCl)NCCCN1.O=P1(NCCCl)NCCCN1CCCl
InChIInChI=1S/2C7H16Cl2N3OP/c8-2-5-11-14(13)10-4-1-6-12(14)7-3-9;8-2-6-12(7-3-9)14(13)10-4-1-5-11-14/h2*1-7H2,(H2,10,11,13)
InChIKeyAUXBALLKSLUKMS-UHFFFAOYSA-N
MW520.21 g/mol
LogP2.91
Rot. Bonds10

About N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine

N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine (PubChem CID 157238264) has the molecular formula C14H32Cl4N6O2P2 and a molecular weight of 520.21 g/mol. Its IUPAC name is N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine.

Molecular Properties

Compound NameN,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine
PubChem CID157238264
Molecular FormulaC14H32Cl4N6O2P2
Molecular Weight520.21 g/mol
Exact Mass518.08
IUPAC NameN,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine
SMILESO=P1(N(CCCl)CCCl)NCCCN1.O=P1(NCCCl)NCCCN1CCCl
InChIInChI=1S/2C7H16Cl2N3OP/c8-2-5-11-14(13)10-4-1-6-12(14)7-3-9;8-2-6-12(7-3-9)14(13)10-4-1-5-11-14/h2*1-7H2,(H2,10,11,13)
InChIKeyAUXBALLKSLUKMS-UHFFFAOYSA-N
XLogP2.91
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.21
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine?
The IUPAC name of N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine (CID 157238264) is N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine.
What is the SMILES notation for N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine?
The canonical SMILES for N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine is O=P1(N(CCCl)CCCl)NCCCN1.O=P1(NCCCl)NCCCN1CCCl.
What is the InChIKey of N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine?
The InChIKey is AUXBALLKSLUKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H16Cl2N3OP/c8-2-5-11-14(13)10-4-1-6-12(14)7-3-9;8-2-6-12(7-3-9)14(13)10-4-1-5-11-14/h2*1-7H2,(H2,10,11,13).
What are the key properties of N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine?
N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine has a molecular weight of 520.21 g/mol, XLogP of 2.91, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-diazaphosphinan-2-amine is sourced from PubChem (CID 157238264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).