1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate

C21H21ClN2O5 — CID 12004685

IUPAC1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate
SMILESCc1ccc[n+](CC(O)Cn2c3ccccc3c3ccccc32)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H21N2O.ClHO4/c1-16-7-6-12-22(13-16)14-17(24)15-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23;2-1(3,4)5/h2-13,17,24H,14-15H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyBGZATCRGJBFJGD-UHFFFAOYSA-M
MW416.86 g/mol
LogP-1.30
Rot. Bonds4

About 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate

1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate (PubChem CID 12004685) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate.

Molecular Properties

Compound Name1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate
PubChem CID12004685
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate
SMILESCc1ccc[n+](CC(O)Cn2c3ccccc3c3ccccc32)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H21N2O.ClHO4/c1-16-7-6-12-22(13-16)14-17(24)15-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23;2-1(3,4)5/h2-13,17,24H,14-15H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyBGZATCRGJBFJGD-UHFFFAOYSA-M
XLogP-1.30
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate?
The IUPAC name of 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate (CID 12004685) is 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate.
What is the SMILES notation for 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate?
The canonical SMILES for 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate is Cc1ccc[n+](CC(O)Cn2c3ccccc3c3ccccc32)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate?
The InChIKey is BGZATCRGJBFJGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O.ClHO4/c1-16-7-6-12-22(13-16)14-17(24)15-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23;2-1(3,4)5/h2-13,17,24H,14-15H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate?
1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate has a molecular weight of 416.86 g/mol, XLogP of -1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbazol-9-yl-3-(3-methylpyridin-1-ium-1-yl)propan-2-ol perchlorate is sourced from PubChem (CID 12004685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).