1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole

C31H32N3+ — CID 167400606

IUPAC1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole
SMILESCc1ccc(-n2c3c(C)cccc3c3cccc(C)c32)cc1-c1cc(N2CCCC2)cc[n+]1C
InChIInChI=1S/C31H32N3/c1-21-13-14-25(19-28(21)29-20-24(15-18-32(29)4)33-16-5-6-17-33)34-30-22(2)9-7-11-26(30)27-12-8-10-23(3)31(27)34/h7-15,18-20H,5-6,16-17H2,1-4H3/q+1
InChIKeyCDZWEBPFOHNFQB-UHFFFAOYSA-N
MW446.62 g/mol
LogP6.80
Rot. Bonds3

About 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole

1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole (PubChem CID 167400606) has the molecular formula C31H32N3+ and a molecular weight of 446.62 g/mol. Its IUPAC name is 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole
PubChem CID167400606
Molecular FormulaC31H32N3+
Molecular Weight446.62 g/mol
Exact Mass446.26
IUPAC Name1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole
SMILESCc1ccc(-n2c3c(C)cccc3c3cccc(C)c32)cc1-c1cc(N2CCCC2)cc[n+]1C
InChIInChI=1S/C31H32N3/c1-21-13-14-25(19-28(21)29-20-24(15-18-32(29)4)33-16-5-6-17-33)34-30-22(2)9-7-11-26(30)27-12-8-10-23(3)31(27)34/h7-15,18-20H,5-6,16-17H2,1-4H3/q+1
InChIKeyCDZWEBPFOHNFQB-UHFFFAOYSA-N
XLogP6.80
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[3-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methylphenyl]-1,8-diphenylcarbazole
CID 167400602
2-[4-(1,8-dimethylcarbazol-9-yl)phenyl]-6-piperidin-1-yl-10H-anthracen-9-one
CID 165377250
1-[4-(2-methylphenyl)phenyl]pyrrolidine
CID 168512930
7-(1,8-dimethylcarbazol-9-yl)-14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaene-10,21-dione
CID 164758629
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158624944
2-methyl-4-pyrrolidin-1-ylphenol;hydrobromide
CID 154577359
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
1-(4-methylnaphthalen-2-yl)pyrrolidine
CID 102172515
5-(1-deuteriocyclohexyl)-1-methyl-2-(2-methylphenyl)-4-(6-piperidin-1-ylnaphthalen-2-yl)pyridin-1-ium
CID 140830158
1,4-dimethyl-2-(2-methylphenanthren-3-yl)pyridin-1-ium
CID 159036743
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
9-methyl-3-pyrrolidin-1-ylcarbazole
CID 123822276

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole?
The IUPAC name of 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole (CID 167400606) is 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole.
What is the SMILES notation for 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole?
The canonical SMILES for 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole is Cc1ccc(-n2c3c(C)cccc3c3cccc(C)c32)cc1-c1cc(N2CCCC2)cc[n+]1C.
What is the InChIKey of 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole?
The InChIKey is CDZWEBPFOHNFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N3/c1-21-13-14-25(19-28(21)29-20-24(15-18-32(29)4)33-16-5-6-17-33)34-30-22(2)9-7-11-26(30)27-12-8-10-23(3)31(27)34/h7-15,18-20H,5-6,16-17H2,1-4H3/q+1.
What are the key properties of 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole?
1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole has a molecular weight of 446.62 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-9-[4-methyl-3-(1-methyl-4-pyrrolidin-1-ylpyridin-1-ium-2-yl)phenyl]carbazole is sourced from PubChem (CID 167400606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).