CID 140732249

C30H26KN4O8- — CID 140732249

IUPAC—
SMILESCCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2C2=N[CH-]ON2)cc1.[K+].[OH-]
InChIInChI=1S/C30H25N4O7.K.H2O/c1-3-37-29-32-24-10-6-9-23(28(35)38-16-25-18(2)40-30(36)41-25)26(24)34(29)15-19-11-13-20(14-12-19)21-7-4-5-8-22(21)27-31-17-39-33-27;;/h4-14,17H,3,15-16H2,1-2H3,(H,31,33);;1H2/q-1;+1;/p-1
InChIKeySTXIEXUWZUSSRK-UHFFFAOYSA-M
MW609.66 g/mol
LogP1.59
Rot. Bonds9

About CID 140732249

CID 140732249 (PubChem CID 140732249) has the molecular formula C30H26KN4O8- and a molecular weight of 609.66 g/mol.

Molecular Properties

Compound NameCID 140732249
PubChem CID140732249
Molecular FormulaC30H26KN4O8-
Molecular Weight609.66 g/mol
Exact Mass609.14
IUPAC Name—
SMILESCCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2C2=N[CH-]ON2)cc1.[K+].[OH-]
InChIInChI=1S/C30H25N4O7.K.H2O/c1-3-37-29-32-24-10-6-9-23(28(35)38-16-25-18(2)40-30(36)41-25)26(24)34(29)15-19-11-13-20(14-12-19)21-7-4-5-8-22(21)27-31-17-39-33-27;;/h4-14,17H,3,15-16H2,1-2H3,(H,31,33);;1H2/q-1;+1;/p-1
InChIKeySTXIEXUWZUSSRK-UHFFFAOYSA-M
XLogP1.59
TPSA160.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

potassium (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 162311929
potassium 3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate
CID 23717105
2-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-2-oxoacetic acid
CID 19378981
dipotassium;bis(3-[2-[4-[[2-ethoxy-7-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]benzimidazol-1-yl]methyl]phenyl]phenyl]-1,2,4-oxadiazol-5-olate);trihydrate
CID 71711663
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 78144897
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethoxy-3-[[3-(N'-hydroxycarbamimidoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
CID 90027762
2-[4-[[2-ethoxy-7-[hydroxy-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]methyl]benzimidazol-1-yl]methyl]phenyl]-N'-hydroxybenzenecarboximidamide
CID 172957931
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
3-[2-[4-[(7-acetyl-2-ethoxybenzimidazol-1-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 137161379
ethyl 3-[[4-[2-(1H-diazirin-3-yl)phenyl]phenyl]methyl]-2-ethoxybenzimidazole-4-carboxylate;imidazole-1-carboxylic acid
CID 170907724
[4-(nitrosoperoxymethyl)phenyl]methyl 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 58769090
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044

Frequently Asked Questions

What is the IUPAC name of CID 140732249?
The IUPAC name of CID 140732249 (CID 140732249) is not available.
What is the SMILES notation for CID 140732249?
The canonical SMILES for CID 140732249 is CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2C2=N[CH-]ON2)cc1.[K+].[OH-].
What is the InChIKey of CID 140732249?
The InChIKey is STXIEXUWZUSSRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25N4O7.K.H2O/c1-3-37-29-32-24-10-6-9-23(28(35)38-16-25-18(2)40-30(36)41-25)26(24)34(29)15-19-11-13-20(14-12-19)21-7-4-5-8-22(21)27-31-17-39-33-27;;/h4-14,17H,3,15-16H2,1-2H3,(H,31,33);;1H2/q-1;+1;/p-1.
What are the key properties of CID 140732249?
CID 140732249 has a molecular weight of 609.66 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140732249 is sourced from PubChem (CID 140732249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).