[5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid

C19H32Cl2N2O8P2 — CID 57305574

IUPAC[5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
SMILESNC(CCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C19H32Cl2N2O8P2/c20-11-13-23(14-12-21)16-8-6-15(7-9-16)3-1-5-18(24)17(22)4-2-10-19(25,32(26,27)28)33(29,30)31/h6-9,17,25H,1-5,10-14,22H2,(H2,26,27,28)(H2,29,30,31)
InChIKeyZWASGZFIQVJJAV-UHFFFAOYSA-N
MW549.33 g/mol
LogP2.36
Rot. Bonds16

About [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid

[5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid (PubChem CID 57305574) has the molecular formula C19H32Cl2N2O8P2 and a molecular weight of 549.33 g/mol. Its IUPAC name is [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid.

Molecular Properties

Compound Name[5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
PubChem CID57305574
Molecular FormulaC19H32Cl2N2O8P2
Molecular Weight549.33 g/mol
Exact Mass548.10
IUPAC Name[5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid
SMILESNC(CCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C19H32Cl2N2O8P2/c20-11-13-23(14-12-21)16-8-6-15(7-9-16)3-1-5-18(24)17(22)4-2-10-19(25,32(26,27)28)33(29,30)31/h6-9,17,25H,1-5,10-14,22H2,(H2,26,27,28)(H2,29,30,31)
InChIKeyZWASGZFIQVJJAV-UHFFFAOYSA-N
XLogP2.36
TPSA181.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.33
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
CID 86747735
[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388860
[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 19388864
[4-[[2-[(2-aminoacetyl)-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388908
[4-[[2-[[(2S)-2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 22855871
[3-[1-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]cyclohexyl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 22851193
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
[4-[[2-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-methylamino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 54538219
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 86747734
[3-[1-[2-[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]oxyacetyl]piperidin-4-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 22855891

Frequently Asked Questions

What is the IUPAC name of [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid?
The IUPAC name of [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid (CID 57305574) is [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid.
What is the SMILES notation for [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid?
The canonical SMILES for [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid is NC(CCCC(O)(P(=O)(O)O)P(=O)(O)O)C(=O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid?
The InChIKey is ZWASGZFIQVJJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32Cl2N2O8P2/c20-11-13-23(14-12-21)16-8-6-15(7-9-16)3-1-5-18(24)17(22)4-2-10-19(25,32(26,27)28)33(29,30)31/h6-9,17,25H,1-5,10-14,22H2,(H2,26,27,28)(H2,29,30,31).
What are the key properties of [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid?
[5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid has a molecular weight of 549.33 g/mol, XLogP of 2.36, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-9-[4-[bis(2-chloroethyl)amino]phenyl]-1-hydroxy-6-oxo-1-phosphonononyl]phosphonic acid is sourced from PubChem (CID 57305574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).