6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide

C32H42IN5O6 — CID 159966880

IUPAC6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide
SMILESCCCCCCN(C)C(=O)c1cc2c(cc1N1C[C@H](O)[C@@H](O)C1)[n+](CCO)c(CN1C(=O)c3ccccc3C1=O)n2CC.[I-]
InChIInChI=1S/C32H42N5O6.HI/c1-4-6-7-10-13-33(3)30(41)23-16-25-26(17-24(23)34-18-27(39)28(40)19-34)36(14-15-38)29(35(25)5-2)20-37-31(42)21-11-8-9-12-22(21)32(37)43;/h8-9,11-12,16-17,27-28,38-40H,4-7,10,13-15,18-20H2,1-3H3;1H/q+1;/p-1/t27-,28-;/m0./s1
InChIKeyFGPLRXIGOLCGQG-DHBRAOIWSA-M
MW719.62 g/mol
LogP-1.06
Rot. Bonds12

About 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide

6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide (PubChem CID 159966880) has the molecular formula C32H42IN5O6 and a molecular weight of 719.62 g/mol. Its IUPAC name is 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide.

Molecular Properties

Compound Name6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide
PubChem CID159966880
Molecular FormulaC32H42IN5O6
Molecular Weight719.62 g/mol
Exact Mass719.22
IUPAC Name6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide
SMILESCCCCCCN(C)C(=O)c1cc2c(cc1N1C[C@H](O)[C@@H](O)C1)[n+](CCO)c(CN1C(=O)c3ccccc3C1=O)n2CC.[I-]
InChIInChI=1S/C32H42N5O6.HI/c1-4-6-7-10-13-33(3)30(41)23-16-25-26(17-24(23)34-18-27(39)28(40)19-34)36(14-15-38)29(35(25)5-2)20-37-31(42)21-11-8-9-12-22(21)32(37)43;/h8-9,11-12,16-17,27-28,38-40H,4-7,10,13-15,18-20H2,1-3H3;1H/q+1;/p-1/t27-,28-;/m0./s1
InChIKeyFGPLRXIGOLCGQG-DHBRAOIWSA-M
XLogP-1.06
TPSA130.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.62
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazole-5-carboxamide
CID 122420303
(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
CID 87324485
2-[(1,3-diethyl-5-methoxybenzimidazol-1-ium-2-yl)methyl]isoindole-1,3-dione;ethane
CID 145421512
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
2-[[3-[di(docosyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 142513858
2-formyl-N-heptyl-N-methylbenzamide
CID 144774360
methyl 3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoate bromide
CID 162308628
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
CID 154096403
2-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]isoindole-1,3-dione
CID 46918482
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
3-[[2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-5-(2-hydroxyethoxy)benzimidazol-1-ium-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 145120969

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide?
The IUPAC name of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide (CID 159966880) is 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide.
What is the SMILES notation for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide?
The canonical SMILES for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide is CCCCCCN(C)C(=O)c1cc2c(cc1N1C[C@H](O)[C@@H](O)C1)[n+](CCO)c(CN1C(=O)c3ccccc3C1=O)n2CC.[I-].
What is the InChIKey of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide?
The InChIKey is FGPLRXIGOLCGQG-DHBRAOIWSA-M. The full InChI is InChI=1S/C32H42N5O6.HI/c1-4-6-7-10-13-33(3)30(41)23-16-25-26(17-24(23)34-18-27(39)28(40)19-34)36(14-15-38)29(35(25)5-2)20-37-31(42)21-11-8-9-12-22(21)32(37)43;/h8-9,11-12,16-17,27-28,38-40H,4-7,10,13-15,18-20H2,1-3H3;1H/q+1;/p-1/t27-,28-;/m0./s1.
What are the key properties of 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide?
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide has a molecular weight of 719.62 g/mol, XLogP of -1.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-ethyl-N-hexyl-1-(2-hydroxyethyl)-N-methylbenzimidazol-1-ium-5-carboxamide iodide is sourced from PubChem (CID 159966880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).