10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium

C36H41N2+ — CID 123842391

IUPAC10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
SMILESCCCCc1ccc2c3ccccc3n(-c3ccc4c(c3)-c3cccc[n+]3C(CC)(CC)C4(C)CC)c2c1
InChIInChI=1S/C36H41N2/c1-6-10-15-26-19-21-29-28-16-11-12-18-33(28)38(34(29)24-26)27-20-22-31-30(25-27)32-17-13-14-23-37(32)36(8-3,9-4)35(31,5)7-2/h11-14,16-25H,6-10,15H2,1-5H3/q+1
InChIKeyBIRZGQUEIBUHFD-UHFFFAOYSA-N
MW501.74 g/mol
LogP9.28
Rot. Bonds7

About 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium

10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium (PubChem CID 123842391) has the molecular formula C36H41N2+ and a molecular weight of 501.74 g/mol. Its IUPAC name is 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium.

Molecular Properties

Compound Name10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
PubChem CID123842391
Molecular FormulaC36H41N2+
Molecular Weight501.74 g/mol
Exact Mass501.33
IUPAC Name10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium
SMILESCCCCc1ccc2c3ccccc3n(-c3ccc4c(c3)-c3cccc[n+]3C(CC)(CC)C4(C)CC)c2c1
InChIInChI=1S/C36H41N2/c1-6-10-15-26-19-21-29-28-16-11-12-18-33(28)38(34(29)24-26)27-20-22-31-30(25-27)32-17-13-14-23-37(32)36(8-3,9-4)35(31,5)7-2/h11-14,16-25H,6-10,15H2,1-5H3/q+1
InChIKeyBIRZGQUEIBUHFD-UHFFFAOYSA-N
XLogP9.28
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.74
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,6,7-triethyl-7-methyl-10-(2-methyl-5-pentylphenyl)benzo[a]quinolizin-5-ium
CID 123365931
6-[2-[9-(1-benzothiophen-3-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]ethyl]-10-butyl-6,7-diethyl-7-methylbenzo[a]quinolizin-5-ium
CID 123372235
9-(7-carbazol-9-yl-9,9-dimethylfluoren-2-yl)-2-(2-fluoroethyl)carbazole
CID 163523905
5-(6,6-diethyl-7-methylidenebenzo[a]quinolizin-5-ium-10-yl)-7-phenylindolo[2,3-b]carbazole
CID 123671587
2-butyl-6,6,7-triethyl-7,12,12-trimethylindeno[2,1-a]quinolizin-5-ium
CID 123514326
9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole
CID 146355722
3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306813
2-[3-[4-(3-butylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-5,6,6-triethyl-5-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123570013
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
ethane;9-(6H-pyrido[2,1-a]isoindol-5-ium-9-yl)carbazole
CID 156863063
5,5'-bis(9-phenylcarbazol-2-yl)-7,7'-spirobi[indeno[2,1-b]carbazole]
CID 90337261

Frequently Asked Questions

What is the IUPAC name of 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium?
The IUPAC name of 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium (CID 123842391) is 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium.
What is the SMILES notation for 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium?
The canonical SMILES for 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium is CCCCc1ccc2c3ccccc3n(-c3ccc4c(c3)-c3cccc[n+]3C(CC)(CC)C4(C)CC)c2c1.
What is the InChIKey of 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium?
The InChIKey is BIRZGQUEIBUHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N2/c1-6-10-15-26-19-21-29-28-16-11-12-18-33(28)38(34(29)24-26)27-20-22-31-30(25-27)32-17-13-14-23-37(32)36(8-3,9-4)35(31,5)7-2/h11-14,16-25H,6-10,15H2,1-5H3/q+1.
What are the key properties of 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium?
10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium has a molecular weight of 501.74 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-butylcarbazol-9-yl)-6,6,7-triethyl-7-methylbenzo[a]quinolizin-5-ium is sourced from PubChem (CID 123842391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).