(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium

C24H32NO7+ — CID 171114882

IUPAC(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium
SMILESCc1ccccc1C(OCC[N+](C)(C)C1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C24H31NO7/c1-15-9-7-8-12-17(15)21(16-10-5-4-6-11-16)31-14-13-25(2,3)23-20(28)18(26)19(27)22(32-23)24(29)30/h4-12,18-23,26-28H,13-14H2,1-3H3/p+1
InChIKeyKPWDYMMFNQBEQG-UHFFFAOYSA-O
MW446.52 g/mol
LogP1.07
Rot. Bonds8

About (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium

(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium (PubChem CID 171114882) has the molecular formula C24H32NO7+ and a molecular weight of 446.52 g/mol. Its IUPAC name is (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium.

Molecular Properties

Compound Name(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium
PubChem CID171114882
Molecular FormulaC24H32NO7+
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium
SMILESCc1ccccc1C(OCC[N+](C)(C)C1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C24H31NO7/c1-15-9-7-8-12-17(15)21(16-10-5-4-6-11-16)31-14-13-25(2,3)23-20(28)18(26)19(27)22(32-23)24(29)30/h4-12,18-23,26-28H,13-14H2,1-3H3/p+1
InChIKeyKPWDYMMFNQBEQG-UHFFFAOYSA-O
XLogP1.07
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium?
The IUPAC name of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium (CID 171114882) is (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium.
What is the SMILES notation for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium?
The canonical SMILES for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium is Cc1ccccc1C(OCC[N+](C)(C)C1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium?
The InChIKey is KPWDYMMFNQBEQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31NO7/c1-15-9-7-8-12-17(15)21(16-10-5-4-6-11-16)31-14-13-25(2,3)23-20(28)18(26)19(27)22(32-23)24(29)30/h4-12,18-23,26-28H,13-14H2,1-3H3/p+1.
What are the key properties of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium?
(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium has a molecular weight of 446.52 g/mol, XLogP of 1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-dimethyl-[2-[(2-methylphenyl)-phenylmethoxy]ethyl]azanium is sourced from PubChem (CID 171114882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).