benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium

C15H25NO6P+ — CID 174407866

IUPACbenzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium
SMILESCCCC.O=C(O)CCC(N[P+](=O)O)C(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C5H8NO6P.C4H10/c1-2-4-6-5-3-1;7-4(8)2-1-3(5(9)10)6-13(11)12;1-3-4-2/h1-6H;3H,1-2H2,(H3-,6,7,8,9,10,11,12);3-4H2,1-2H3/p+1
InChIKeyOFACYLMQEXMGGE-UHFFFAOYSA-O
MW346.34 g/mol
LogP3.04
Rot. Bonds7

About benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium

benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium (PubChem CID 174407866) has the molecular formula C15H25NO6P+ and a molecular weight of 346.34 g/mol. Its IUPAC name is benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium.

Molecular Properties

Compound Namebenzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium
PubChem CID174407866
Molecular FormulaC15H25NO6P+
Molecular Weight346.34 g/mol
Exact Mass346.14
IUPAC Namebenzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium
SMILESCCCC.O=C(O)CCC(N[P+](=O)O)C(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C5H8NO6P.C4H10/c1-2-4-6-5-3-1;7-4(8)2-1-3(5(9)10)6-13(11)12;1-3-4-2/h1-6H;3H,1-2H2,(H3-,6,7,8,9,10,11,12);3-4H2,1-2H3/p+1
InChIKeyOFACYLMQEXMGGE-UHFFFAOYSA-O
XLogP3.04
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(propanoylamino)pentanedioic acid
CID 10436353
2-[[ethyl(hydroxy)phosphanyl]amino]pentanedioic acid
CID 175163363
[[(1R)-2-tert-butylsulfanyl-1-carboxyethyl]amino]-[[(1S)-1,3-dicarboxypropyl]amino]-oxophosphanium
CID 122593478
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-[[(2S)-2-aminohexanoyl]amino]pentanedioic acid
CID 107144810
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-[[hydroxy(propyl)phosphanyl]amino]pentanedioic acid
CID 141452826
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
(2S)-2-(bromoamino)pentanedioic acid
CID 54027690
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348

Frequently Asked Questions

What is the IUPAC name of benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium?
The IUPAC name of benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium (CID 174407866) is benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium.
What is the SMILES notation for benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium?
The canonical SMILES for benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium is CCCC.O=C(O)CCC(N[P+](=O)O)C(=O)O.c1ccccc1.
What is the InChIKey of benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium?
The InChIKey is OFACYLMQEXMGGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6.C5H8NO6P.C4H10/c1-2-4-6-5-3-1;7-4(8)2-1-3(5(9)10)6-13(11)12;1-3-4-2/h1-6H;3H,1-2H2,(H3-,6,7,8,9,10,11,12);3-4H2,1-2H3/p+1.
What are the key properties of benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium?
benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium has a molecular weight of 346.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;butane;(1,3-dicarboxypropylamino)-hydroxy-oxophosphanium is sourced from PubChem (CID 174407866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).