ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate

C34H41N7O6 — CID 152759967

IUPACethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4cccc[n+]4[O-])ccc3n2C)cc1
InChIInChI=1S/C34H41N7O6/c1-4-6-7-10-21-47-34(44)38-32(35)24-12-15-26(16-13-24)36-23-29-37-27-22-25(14-17-28(27)39(29)3)33(43)40(20-18-31(42)46-5-2)30-11-8-9-19-41(30)45/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,38,44)
InChIKeyODWAOSMOSLZPGX-UHFFFAOYSA-N
MW643.75 g/mol
LogP5.05
Rot. Bonds15

About ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate

ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate (PubChem CID 152759967) has the molecular formula C34H41N7O6 and a molecular weight of 643.75 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate
PubChem CID152759967
Molecular FormulaC34H41N7O6
Molecular Weight643.75 g/mol
Exact Mass643.31
IUPAC Nameethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4cccc[n+]4[O-])ccc3n2C)cc1
InChIInChI=1S/C34H41N7O6/c1-4-6-7-10-21-47-34(44)38-32(35)24-12-15-26(16-13-24)36-23-29-37-27-22-25(14-17-28(27)39(29)3)33(43)40(20-18-31(42)46-5-2)30-11-8-9-19-41(30)45/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,38,44)
InChIKeyODWAOSMOSLZPGX-UHFFFAOYSA-N
XLogP5.05
TPSA165.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate (CID 152759967) is ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate is [H]/N=C(\NC(=O)OCCCCCC)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4cccc[n+]4[O-])ccc3n2C)cc1.
What is the InChIKey of ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate?
The InChIKey is ODWAOSMOSLZPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O6/c1-4-6-7-10-21-47-34(44)38-32(35)24-12-15-26(16-13-24)36-23-29-37-27-22-25(14-17-28(27)39(29)3)33(43)40(20-18-31(42)46-5-2)30-11-8-9-19-41(30)45/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,38,44).
What are the key properties of ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate?
ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate has a molecular weight of 643.75 g/mol, XLogP of 5.05, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate is sourced from PubChem (CID 152759967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).