dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide

C33H43IN2O6 — CID 23282962

IUPACdimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)NC1CC[N+](C)(CC3CCCCCCC3)CC1)c1cc(C(=O)OC)ccc1O2.[I-]
InChIInChI=1S/C33H42N2O6.HI/c1-35(21-22-9-7-5-4-6-8-10-22)17-15-25(16-18-35)34-31(36)30-26-19-23(32(37)39-2)11-13-28(26)41-29-14-12-24(20-27(29)30)33(38)40-3;/h11-14,19-20,22,25,30H,4-10,15-18,21H2,1-3H3;1H
InChIKeyGXTZUJRCJQMPRG-UHFFFAOYSA-N
MW690.62 g/mol
LogP2.59
Rot. Bonds6

About dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide

dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide (PubChem CID 23282962) has the molecular formula C33H43IN2O6 and a molecular weight of 690.62 g/mol. Its IUPAC name is dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide.

Molecular Properties

Compound Namedimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide
PubChem CID23282962
Molecular FormulaC33H43IN2O6
Molecular Weight690.62 g/mol
Exact Mass690.22
IUPAC Namedimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)NC1CC[N+](C)(CC3CCCCCCC3)CC1)c1cc(C(=O)OC)ccc1O2.[I-]
InChIInChI=1S/C33H42N2O6.HI/c1-35(21-22-9-7-5-4-6-8-10-22)17-15-25(16-18-35)34-31(36)30-26-19-23(32(37)39-2)11-13-28(26)41-29-14-12-24(20-27(29)30)33(38)40-3;/h11-14,19-20,22,25,30H,4-10,15-18,21H2,1-3H3;1H
InChIKeyGXTZUJRCJQMPRG-UHFFFAOYSA-N
XLogP2.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.62
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide with MolForge

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Related Compounds

methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
CID 23283036
2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
CID 23283091
N-[1-(cyclooctylmethyl)piperidin-4-yl]-2,7-bis(ethenyl)-9H-xanthene-9-carboxamide
CID 23283049
N-(1-cyclooctyl-1-ethylpiperidin-1-ium-4-yl)-9H-xanthene-9-carboxamide
CID 101004267
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
methyl 3-(cyclohexylmethoxy)-4-iodobenzoate
CID 162393023
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
CID 108783587
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
methyl (3R)-3-[(2-cyclopentylacetyl)-methylamino]-2,3-dihydro-1H-indene-5-carboxylate
CID 66805472
methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
CID 102767216

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide?
The IUPAC name of dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide (CID 23282962) is dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide.
What is the SMILES notation for dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide?
The canonical SMILES for dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide is COC(=O)c1ccc2c(c1)C(C(=O)NC1CC[N+](C)(CC3CCCCCCC3)CC1)c1cc(C(=O)OC)ccc1O2.[I-].
What is the InChIKey of dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide?
The InChIKey is GXTZUJRCJQMPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O6.HI/c1-35(21-22-9-7-5-4-6-8-10-22)17-15-25(16-18-35)34-31(36)30-26-19-23(32(37)39-2)11-13-28(26)41-29-14-12-24(20-27(29)30)33(38)40-3;/h11-14,19-20,22,25,30H,4-10,15-18,21H2,1-3H3;1H.
What are the key properties of dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide?
dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide has a molecular weight of 690.62 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide is sourced from PubChem (CID 23282962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).