2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid

C34H34NO3+ — CID 69107163

IUPAC2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid
SMILESCc1ccc2cc(CC(=O)O)c3c(c2c1)OC(c1ccccc1)(c1ccc([N+]2(C)CCCCC2)cc1)C=C3
InChIInChI=1S/C34H33NO3/c1-24-11-12-25-22-26(23-32(36)37)30-17-18-34(27-9-5-3-6-10-27,38-33(30)31(25)21-24)28-13-15-29(16-14-28)35(2)19-7-4-8-20-35/h3,5-6,9-18,21-22H,4,7-8,19-20,23H2,1-2H3/p+1
InChIKeyRGLOTXQIEHHTKS-UHFFFAOYSA-O
MW504.65 g/mol
LogP7.25
Rot. Bonds5

About 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid

2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid (PubChem CID 69107163) has the molecular formula C34H34NO3+ and a molecular weight of 504.65 g/mol. Its IUPAC name is 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid
PubChem CID69107163
Molecular FormulaC34H34NO3+
Molecular Weight504.65 g/mol
Exact Mass504.25
IUPAC Name2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid
SMILESCc1ccc2cc(CC(=O)O)c3c(c2c1)OC(c1ccccc1)(c1ccc([N+]2(C)CCCCC2)cc1)C=C3
InChIInChI=1S/C34H33NO3/c1-24-11-12-25-22-26(23-32(36)37)30-17-18-34(27-9-5-3-6-10-27,38-33(30)31(25)21-24)28-13-15-29(16-14-28)35(2)19-7-4-8-20-35/h3,5-6,9-18,21-22H,4,7-8,19-20,23H2,1-2H3/p+1
InChIKeyRGLOTXQIEHHTKS-UHFFFAOYSA-O
XLogP7.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid?
The IUPAC name of 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid (CID 69107163) is 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid.
What is the SMILES notation for 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid?
The canonical SMILES for 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid is Cc1ccc2cc(CC(=O)O)c3c(c2c1)OC(c1ccccc1)(c1ccc([N+]2(C)CCCCC2)cc1)C=C3.
What is the InChIKey of 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid?
The InChIKey is RGLOTXQIEHHTKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33NO3/c1-24-11-12-25-22-26(23-32(36)37)30-17-18-34(27-9-5-3-6-10-27,38-33(30)31(25)21-24)28-13-15-29(16-14-28)35(2)19-7-4-8-20-35/h3,5-6,9-18,21-22H,4,7-8,19-20,23H2,1-2H3/p+1.
What are the key properties of 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid?
2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid has a molecular weight of 504.65 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-methyl-2-[4-(1-methylpiperidin-1-ium-1-yl)phenyl]-2-phenylbenzo[h]chromen-5-yl]acetic acid is sourced from PubChem (CID 69107163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).