6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide

C30H33IN2O2 — CID 10555236

IUPAC6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)CO3)cc1.[I-]
InChIInChI=1S/C30H32N2O2.HI/c1-22-6-10-24(11-7-22)25-12-15-29-26(18-25)19-27(21-34-29)30(33)31-28-13-8-23(9-14-28)20-32(2)16-4-3-5-17-32;/h6-15,18-19H,3-5,16-17,20-21H2,1-2H3;1H
InChIKeyRXGBSDQSCPVWTC-UHFFFAOYSA-N
MW580.51 g/mol
LogP3.21
Rot. Bonds5

About 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide

6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide (PubChem CID 10555236) has the molecular formula C30H33IN2O2 and a molecular weight of 580.51 g/mol. Its IUPAC name is 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide.

Molecular Properties

Compound Name6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide
PubChem CID10555236
Molecular FormulaC30H33IN2O2
Molecular Weight580.51 g/mol
Exact Mass580.16
IUPAC Name6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide
SMILESCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)CO3)cc1.[I-]
InChIInChI=1S/C30H32N2O2.HI/c1-22-6-10-24(11-7-22)25-12-15-29-26(18-25)19-27(21-34-29)30(33)31-28-13-8-23(9-14-28)20-32(2)16-4-3-5-17-32;/h6-15,18-19H,3-5,16-17,20-21H2,1-2H3;1H
InChIKeyRXGBSDQSCPVWTC-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.51
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide?
The IUPAC name of 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide (CID 10555236) is 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide.
What is the SMILES notation for 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide?
The canonical SMILES for 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide is Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+]4(C)CCCCC4)cc2)CO3)cc1.[I-].
What is the InChIKey of 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide?
The InChIKey is RXGBSDQSCPVWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.HI/c1-22-6-10-24(11-7-22)25-12-15-29-26(18-25)19-27(21-34-29)30(33)31-28-13-8-23(9-14-28)20-32(2)16-4-3-5-17-32;/h6-15,18-19H,3-5,16-17,20-21H2,1-2H3;1H.
What are the key properties of 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide?
6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide has a molecular weight of 580.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-N-[4-[(1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-2H-chromene-3-carboxamide iodide is sourced from PubChem (CID 10555236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).