[6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid

C25H47N3O12P2 — CID 58264990

IUPAC[6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid
SMILESCC(C)(/N=N/C(C)(C)C(=O)NCCOC(=O)CCCCCP(=O)(O)O)C(=O)CCCOC(=O)CCCCCP(=O)(O)O
InChIInChI=1S/C25H47N3O12P2/c1-24(2,20(29)12-11-16-39-21(30)13-7-5-9-18-41(33,34)35)27-28-25(3,4)23(32)26-15-17-40-22(31)14-8-6-10-19-42(36,37)38/h5-19H2,1-4H3,(H,26,32)(H2,33,34,35)(H2,36,37,38)/b28-27+
InChIKeyWGDDBKWLZMGAMZ-BYYHNAKLSA-N
MW643.61 g/mol
LogP3.02
Rot. Bonds23

About [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid

[6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid (PubChem CID 58264990) has the molecular formula C25H47N3O12P2 and a molecular weight of 643.61 g/mol. Its IUPAC name is [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid.

Molecular Properties

Compound Name[6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid
PubChem CID58264990
Molecular FormulaC25H47N3O12P2
Molecular Weight643.61 g/mol
Exact Mass643.26
IUPAC Name[6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid
SMILESCC(C)(/N=N/C(C)(C)C(=O)NCCOC(=O)CCCCCP(=O)(O)O)C(=O)CCCOC(=O)CCCCCP(=O)(O)O
InChIInChI=1S/C25H47N3O12P2/c1-24(2,20(29)12-11-16-39-21(30)13-7-5-9-18-41(33,34)35)27-28-25(3,4)23(32)26-15-17-40-22(31)14-8-6-10-19-42(36,37)38/h5-19H2,1-4H3,(H,26,32)(H2,33,34,35)(H2,36,37,38)/b28-27+
InChIKeyWGDDBKWLZMGAMZ-BYYHNAKLSA-N
XLogP3.02
TPSA238.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.61
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[2-methyl-2-[[2-methyl-1-oxo-1-[2-(2-sulfanylacetyl)oxyethylamino]propan-2-yl]diazenyl]propanoyl]amino]ethyl 2-sulfanylacetate
CID 21397037
bis[2-(methylamino)ethyl] hexanedioate;polane
CID 173355362
3-[[2-[(1-amino-2-methyl-1-oxopropan-2-yl)diazenyl]-2-methylpropanoyl]amino]propyl 2-sulfanylacetate
CID 88817841
2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 123668561
butyl 6-(methylamino)hexanoate
CID 14437323
11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid
CID 59562089
ethane;nonyl 8-(methylamino)octanoate;propane
CID 168985464
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
[2-(hexadecanoyloxymethyl)-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-oxo-3-(propylamino)propyl] (Z)-octadec-9-enoate
CID 59859085
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate
CID 87515035
bis(3-aminopropyl) hexadecanedioate
CID 100956713

Frequently Asked Questions

What is the IUPAC name of [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid?
The IUPAC name of [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid (CID 58264990) is [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid.
What is the SMILES notation for [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid?
The canonical SMILES for [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid is CC(C)(/N=N/C(C)(C)C(=O)NCCOC(=O)CCCCCP(=O)(O)O)C(=O)CCCOC(=O)CCCCCP(=O)(O)O.
What is the InChIKey of [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid?
The InChIKey is WGDDBKWLZMGAMZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H47N3O12P2/c1-24(2,20(29)12-11-16-39-21(30)13-7-5-9-18-41(33,34)35)27-28-25(3,4)23(32)26-15-17-40-22(31)14-8-6-10-19-42(36,37)38/h5-19H2,1-4H3,(H,26,32)(H2,33,34,35)(H2,36,37,38)/b28-27+.
What are the key properties of [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid?
[6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid has a molecular weight of 643.61 g/mol, XLogP of 3.02, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-methyl-5-[[2-methyl-1-oxo-1-[2-(6-phosphonohexanoyloxy)ethylamino]propan-2-yl]diazenyl]-4-oxohexoxy]-6-oxohexyl]phosphonic acid is sourced from PubChem (CID 58264990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).