[6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium

C25H39N2O9+ — CID 139597447

IUPAC[6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc(C(C[N+](C)(C)C2OC(C(=O)NCC(=O)O)C(O)C(O)C2O)C2(O)CCCCC2)cc1
InChIInChI=1S/C25H38N2O9/c1-27(2,24-21(32)19(30)20(31)22(36-24)23(33)26-13-18(28)29)14-17(25(34)11-5-4-6-12-25)15-7-9-16(35-3)10-8-15/h7-10,17,19-22,24,30-32,34H,4-6,11-14H2,1-3H3,(H-,26,28,29,33)/p+1
InChIKeyHBVFUYVZPJQQKI-UHFFFAOYSA-O
MW511.59 g/mol
LogP-0.44
Rot. Bonds9

About [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium

[6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 139597447) has the molecular formula C25H39N2O9+ and a molecular weight of 511.59 g/mol. Its IUPAC name is [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID139597447
Molecular FormulaC25H39N2O9+
Molecular Weight511.59 g/mol
Exact Mass511.27
IUPAC Name[6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc(C(C[N+](C)(C)C2OC(C(=O)NCC(=O)O)C(O)C(O)C2O)C2(O)CCCCC2)cc1
InChIInChI=1S/C25H38N2O9/c1-27(2,24-21(32)19(30)20(31)22(36-24)23(33)26-13-18(28)29)14-17(25(34)11-5-4-6-12-25)15-7-9-16(35-3)10-8-15/h7-10,17,19-22,24,30-32,34H,4-6,11-14H2,1-3H3,(H-,26,28,29,33)/p+1
InChIKeyHBVFUYVZPJQQKI-UHFFFAOYSA-O
XLogP-0.44
TPSA165.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 5-0.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxy-6-[[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]oxane-2-carboxylic acid
CID 139597332
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenoxy]oxane-2-carboxylic acid
CID 169438296
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
1-[2-dimethylarsanyl-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;hydrochloride
CID 87689305
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11202205
[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride
CID 162517103
[(2S)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-bis(trideuteriomethyl)azanium
CID 59807272
2-(3,3,4,4,5,5-hexadeuterio-1-hydroxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine oxide
CID 169447665
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799
2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetaldehyde
CID 139595164
(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
CID 71655996

Frequently Asked Questions

What is the IUPAC name of [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 139597447) is [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc(C(C[N+](C)(C)C2OC(C(=O)NCC(=O)O)C(O)C(O)C2O)C2(O)CCCCC2)cc1.
What is the InChIKey of [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is HBVFUYVZPJQQKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H38N2O9/c1-27(2,24-21(32)19(30)20(31)22(36-24)23(33)26-13-18(28)29)14-17(25(34)11-5-4-6-12-25)15-7-9-16(35-3)10-8-15/h7-10,17,19-22,24,30-32,34H,4-6,11-14H2,1-3H3,(H-,26,28,29,33)/p+1.
What are the key properties of [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium?
[6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 511.59 g/mol, XLogP of -0.44, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(carboxymethylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl]-[2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 139597447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).