(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

C17H31Br2Cl2N4O6P — CID 174642593

IUPAC(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCBr)N1CCN(C(=O)CCBr)CC1.O=[P@@]1(N(CCCl)CCCl)N[C@@H](OO)CCO1
InChIInChI=1S/C10H16Br2N2O2.C7H15Cl2N2O4P/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12;8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h1-8H2;7,12H,1-6H2,(H,10,13)/t;7-,16-/m.0/s1
InChIKeyJCLLKPSEANALGG-WVNUNRFWSA-N
MW649.14 g/mol
LogP2.93
Rot. Bonds10

About (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one

(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one (PubChem CID 174642593) has the molecular formula C17H31Br2Cl2N4O6P and a molecular weight of 649.14 g/mol. Its IUPAC name is (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
PubChem CID174642593
Molecular FormulaC17H31Br2Cl2N4O6P
Molecular Weight649.14 g/mol
Exact Mass645.97
IUPAC Name(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCBr)N1CCN(C(=O)CCBr)CC1.O=[P@@]1(N(CCCl)CCCl)N[C@@H](OO)CCO1
InChIInChI=1S/C10H16Br2N2O2.C7H15Cl2N2O4P/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12;8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h1-8H2;7,12H,1-6H2,(H,10,13)/t;7-,16-/m.0/s1
InChIKeyJCLLKPSEANALGG-WVNUNRFWSA-N
XLogP2.93
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.14
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one (CID 174642593) is (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one is O=C(CCBr)N1CCN(C(=O)CCBr)CC1.O=[P@@]1(N(CCCl)CCCl)N[C@@H](OO)CCO1.
What is the InChIKey of (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one?
The InChIKey is JCLLKPSEANALGG-WVNUNRFWSA-N. The full InChI is InChI=1S/C10H16Br2N2O2.C7H15Cl2N2O4P/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12;8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h1-8H2;7,12H,1-6H2,(H,10,13)/t;7-,16-/m.0/s1.
What are the key properties of (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one?
(2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one has a molecular weight of 649.14 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,N-bis(2-chloroethyl)-4-hydroperoxy-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 174642593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).