2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid

C40H54N2O10+2 — CID 57179441

IUPAC2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid
SMILESCOc1cc(C[N+]2(C)C3CCC2CC(C(CC(=O)O)(C(=O)O)C2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC)c2)C3)ccc1OC(C)=O
InChIInChI=1S/C40H52N2O10/c1-24(43)51-34-13-7-26(15-36(34)49-5)22-41(3)30-9-10-31(41)18-28(17-30)40(39(47)48,21-38(45)46)29-19-32-11-12-33(20-29)42(32,4)23-27-8-14-35(52-25(2)44)37(16-27)50-6/h7-8,13-16,28-33H,9-12,17-23H2,1-6H3/p+2
InChIKeySMZUVSQCPGKJCD-UHFFFAOYSA-P
MW722.88 g/mol
LogP5.58
Rot. Bonds13

About 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid

2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid (PubChem CID 57179441) has the molecular formula C40H54N2O10+2 and a molecular weight of 722.88 g/mol. Its IUPAC name is 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid.

Molecular Properties

Compound Name2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid
PubChem CID57179441
Molecular FormulaC40H54N2O10+2
Molecular Weight722.88 g/mol
Exact Mass722.38
IUPAC Name2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid
SMILESCOc1cc(C[N+]2(C)C3CCC2CC(C(CC(=O)O)(C(=O)O)C2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC)c2)C3)ccc1OC(C)=O
InChIInChI=1S/C40H52N2O10/c1-24(43)51-34-13-7-26(15-36(34)49-5)22-41(3)30-9-10-31(41)18-28(17-30)40(39(47)48,21-38(45)46)29-19-32-11-12-33(20-29)42(32,4)23-27-8-14-35(52-25(2)44)37(16-27)50-6/h7-8,13-16,28-33H,9-12,17-23H2,1-6H3/p+2
InChIKeySMZUVSQCPGKJCD-UHFFFAOYSA-P
XLogP5.58
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate
CID 57120003
1,2-bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]cyclobutane-1,2-dicarboxylic acid
CID 22615879
2-[(1S,5R)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]-4-hydroxy-4-oxobutanoate;dihydrobromide
CID 173269689
bis[(1R,5S)-8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclohexane-1,3-dicarboxylate
CID 157214408
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
CID 71332482
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
(2-methoxy-4-prop-2-ynylphenyl) acetate
CID 101260759
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 123520978

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid?
The IUPAC name of 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid (CID 57179441) is 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid.
What is the SMILES notation for 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid?
The canonical SMILES for 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid is COc1cc(C[N+]2(C)C3CCC2CC(C(CC(=O)O)(C(=O)O)C2CC4CCC(C2)[N+]4(C)Cc2ccc(OC(C)=O)c(OC)c2)C3)ccc1OC(C)=O.
What is the InChIKey of 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid?
The InChIKey is SMZUVSQCPGKJCD-UHFFFAOYSA-P. The full InChI is InChI=1S/C40H52N2O10/c1-24(43)51-34-13-7-26(15-36(34)49-5)22-41(3)30-9-10-31(41)18-28(17-30)40(39(47)48,21-38(45)46)29-19-32-11-12-33(20-29)42(32,4)23-27-8-14-35(52-25(2)44)37(16-27)50-6/h7-8,13-16,28-33H,9-12,17-23H2,1-6H3/p+2.
What are the key properties of 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid?
2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid has a molecular weight of 722.88 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[8-[(4-acetyloxy-3-methoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl]butanedioic acid is sourced from PubChem (CID 57179441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).