2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide

C32H42N5O5+ — CID 145120838

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide
SMILESCCCCCCN(C)C(=O)c1cc2c(cc1N1CCC(O)C1)[n+](CCO)c(CN1C(=O)c3ccccc3C1=O)n2CC
InChIInChI=1S/C32H42N5O5/c1-4-6-7-10-14-33(3)30(40)25-18-27-28(19-26(25)34-15-13-22(39)20-34)36(16-17-38)29(35(27)5-2)21-37-31(41)23-11-8-9-12-24(23)32(37)42/h8-9,11-12,18-19,22,38-39H,4-7,10,13-17,20-21H2,1-3H3/q+1
InChIKeyDHKQGSYBGUCPMX-UHFFFAOYSA-N
MW576.72 g/mol
LogP2.96
Rot. Bonds12

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide

2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide (PubChem CID 145120838) has the molecular formula C32H42N5O5+ and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide
PubChem CID145120838
Molecular FormulaC32H42N5O5+
Molecular Weight576.72 g/mol
Exact Mass576.32
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide
SMILESCCCCCCN(C)C(=O)c1cc2c(cc1N1CCC(O)C1)[n+](CCO)c(CN1C(=O)c3ccccc3C1=O)n2CC
InChIInChI=1S/C32H42N5O5/c1-4-6-7-10-14-33(3)30(40)25-18-27-28(19-26(25)34-15-13-22(39)20-34)36(16-17-38)29(35(27)5-2)21-37-31(41)23-11-8-9-12-24(23)32(37)42/h8-9,11-12,18-19,22,38-39H,4-7,10,13-17,20-21H2,1-3H3/q+1
InChIKeyDHKQGSYBGUCPMX-UHFFFAOYSA-N
XLogP2.96
TPSA110.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide (CID 145120838) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide is CCCCCCN(C)C(=O)c1cc2c(cc1N1CCC(O)C1)[n+](CCO)c(CN1C(=O)c3ccccc3C1=O)n2CC.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide?
The InChIKey is DHKQGSYBGUCPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N5O5/c1-4-6-7-10-14-33(3)30(40)25-18-27-28(19-26(25)34-15-13-22(39)20-34)36(16-17-38)29(35(27)5-2)21-37-31(41)23-11-8-9-12-24(23)32(37)42/h8-9,11-12,18-19,22,38-39H,4-7,10,13-17,20-21H2,1-3H3/q+1.
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide?
2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide has a molecular weight of 576.72 g/mol, XLogP of 2.96, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-6-(3-hydroxypyrrolidin-1-yl)-N-methylbenzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 145120838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).