tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate

C31H34N6Na4O10P2S2 — CID 162116884

IUPACtetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
SMILESCCCSc1ccc2c(c1)nc(NC(=O)OC)n2CCP(=O)([O-])[O-].COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2n1CCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H18N3O5PS.C14H20N3O5PS.4Na/c1-25-17(21)19-16-18-14-11-13(27-12-5-3-2-4-6-12)7-8-15(14)20(16)9-10-26(22,23)24;1-3-8-24-10-4-5-12-11(9-10)15-13(16-14(18)22-2)17(12)6-7-23(19,20)21;;;;/h2-8,11H,9-10H2,1H3,(H,18,19,21)(H2,22,23,24);4-5,9H,3,6-8H2,1-2H3,(H,15,16,18)(H2,19,20,21);;;;/q;;4*+1/p-4
InChIKeyBGDFUNNYJADGNQ-UHFFFAOYSA-J
MW868.69 g/mol
LogP-8.07
Rot. Bonds13

About tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate

tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate (PubChem CID 162116884) has the molecular formula C31H34N6Na4O10P2S2 and a molecular weight of 868.69 g/mol. Its IUPAC name is tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nametetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
PubChem CID162116884
Molecular FormulaC31H34N6Na4O10P2S2
Molecular Weight868.69 g/mol
Exact Mass868.08
IUPAC Nametetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
SMILESCCCSc1ccc2c(c1)nc(NC(=O)OC)n2CCP(=O)([O-])[O-].COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2n1CCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H18N3O5PS.C14H20N3O5PS.4Na/c1-25-17(21)19-16-18-14-11-13(27-12-5-3-2-4-6-12)7-8-15(14)20(16)9-10-26(22,23)24;1-3-8-24-10-4-5-12-11(9-10)15-13(16-14(18)22-2)17(12)6-7-23(19,20)21;;;;/h2-8,11H,9-10H2,1H3,(H,18,19,21)(H2,22,23,24);4-5,9H,3,6-8H2,1-2H3,(H,15,16,18)(H2,19,20,21);;;;/q;;4*+1/p-4
InChIKeyBGDFUNNYJADGNQ-UHFFFAOYSA-J
XLogP-8.07
TPSA238.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.69
LogP ≤ 5-8.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
CID 24805408
methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
CID 11465208
methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
CID 11430282
sodium [5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate
CID 159570397
N-[1-(1-butyl-5-propylsulfanylbenzimidazol-2-yl)-2-phenylethyl]pyridine-2-carboxamide
CID 134083552
methyl N-(6-phenylsulfanyl-1H-benzimidazol-2-yl)carbamate
CID 23190345
4-methoxy-N-(1-propylbenzimidazol-2-yl)butanamide
CID 35280168
prop-2-enyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-phenylpropyl)benzimidazol-2-yl]carbamate
CID 153349982
sodium;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl propan-2-yloxycarbonyloxymethyl phosphate;chloromethyl propan-2-yl carbonate;methyl N-[5-benzoyl-1-(phosphonooxymethyl)benzimidazol-2-yl]carbamate
CID 161402652
N-[1-[1-[(3-chlorophenyl)methyl]-5-propylsulfanylbenzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 134083577
ethyl 2-(methoxycarbonylamino)benzimidazole-1-carboxylate
CID 640772
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929

Frequently Asked Questions

What is the IUPAC name of tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate?
The IUPAC name of tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate (CID 162116884) is tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate.
What is the SMILES notation for tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate?
The canonical SMILES for tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate is CCCSc1ccc2c(c1)nc(NC(=O)OC)n2CCP(=O)([O-])[O-].COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2n1CCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate?
The InChIKey is BGDFUNNYJADGNQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C17H18N3O5PS.C14H20N3O5PS.4Na/c1-25-17(21)19-16-18-14-11-13(27-12-5-3-2-4-6-12)7-8-15(14)20(16)9-10-26(22,23)24;1-3-8-24-10-4-5-12-11(9-10)15-13(16-14(18)22-2)17(12)6-7-23(19,20)21;;;;/h2-8,11H,9-10H2,1H3,(H,18,19,21)(H2,22,23,24);4-5,9H,3,6-8H2,1-2H3,(H,15,16,18)(H2,19,20,21);;;;/q;;4*+1/p-4.
What are the key properties of tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate?
tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate has a molecular weight of 868.69 g/mol, XLogP of -8.07, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate is sourced from PubChem (CID 162116884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).