bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride

C22H51Cl3N2P2 — CID 161215244

IUPACbis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride
SMILESCC(C)P(CCN(C)CCP(C(C)C)C(C)C)C(C)C.C[NH+](CCCl)CCCl.[Cl-]
InChIInChI=1S/C17H39NP2.C5H11Cl2N.ClH/c1-14(2)19(15(3)4)12-10-18(9)11-13-20(16(5)6)17(7)8;1-8(4-2-6)5-3-7;/h14-17H,10-13H2,1-9H3;2-5H2,1H3;1H
InChIKeyJVRXFMCSMWOSRD-UHFFFAOYSA-N
MW511.97 g/mol
LogP2.50
Rot. Bonds14

About bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride

bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride (PubChem CID 161215244) has the molecular formula C22H51Cl3N2P2 and a molecular weight of 511.97 g/mol. Its IUPAC name is bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride.

Molecular Properties

Compound Namebis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride
PubChem CID161215244
Molecular FormulaC22H51Cl3N2P2
Molecular Weight511.97 g/mol
Exact Mass510.26
IUPAC Namebis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride
SMILESCC(C)P(CCN(C)CCP(C(C)C)C(C)C)C(C)C.C[NH+](CCCl)CCCl.[Cl-]
InChIInChI=1S/C17H39NP2.C5H11Cl2N.ClH/c1-14(2)19(15(3)4)12-10-18(9)11-13-20(16(5)6)17(7)8;1-8(4-2-6)5-3-7;/h14-17H,10-13H2,1-9H3;2-5H2,1H3;1H
InChIKeyJVRXFMCSMWOSRD-UHFFFAOYSA-N
XLogP2.50
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.97
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-di(propan-2-yl)phosphanyl-N,N-dimethylethanamine
CID 547402
2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydron;chloride
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2-chloroethyl-methyl-octadecylazanium chloride
CID 86722748
N-(2-chloroethyl)-N,4-dimethylpentan-1-amine
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2-chloroethyl(dimethyl)azanium chloride
CID 20717
bis(2-chloroethyl)-propan-2-ylazanium
CID 20675790
3-[3-chloropropyl(methyl)amino]propyl-trimethylazanium chloride
CID 23347575
1-[4-chlorobutyl(methyl)amino]propan-2-ol
CID 62337748
2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate
CID 6333402
tris[2-di(propan-2-yl)phosphanylethyl]phosphane
CID 102285026
bis(4-di(propan-2-yl)phosphanylbutyl-di(propan-2-yl)phosphane);palladium
CID 11061444
1-N-methyl-1-N-[2-(2-methylimidazol-1-yl)ethyl]propane-1,2-diamine
CID 63759365

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride?
The IUPAC name of bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride (CID 161215244) is bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride.
What is the SMILES notation for bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride?
The canonical SMILES for bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride is CC(C)P(CCN(C)CCP(C(C)C)C(C)C)C(C)C.C[NH+](CCCl)CCCl.[Cl-].
What is the InChIKey of bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride?
The InChIKey is JVRXFMCSMWOSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39NP2.C5H11Cl2N.ClH/c1-14(2)19(15(3)4)12-10-18(9)11-13-20(16(5)6)17(7)8;1-8(4-2-6)5-3-7;/h14-17H,10-13H2,1-9H3;2-5H2,1H3;1H.
What are the key properties of bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride?
bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride has a molecular weight of 511.97 g/mol, XLogP of 2.50, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-methylazanium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]-N-methylethanamine;chloride is sourced from PubChem (CID 161215244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).