ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium

C20H33N2+ — CID 159069654

IUPACethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium
SMILESCC.CC.CC.Cc1c2c(cc[n+]1C)c1ccccc1n2C
InChIInChI=1S/C14H15N2.3C2H6/c1-10-14-12(8-9-15(10)2)11-6-4-5-7-13(11)16(14)3;3*1-2/h4-9H,1-3H3;3*1-2H3/q+1;;;
InChIKeyJZMFBFWXAQNQBV-UHFFFAOYSA-N
MW301.50 g/mol
LogP5.54
Rot. Bonds

About ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium

ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium (PubChem CID 159069654) has the molecular formula C20H33N2+ and a molecular weight of 301.50 g/mol. Its IUPAC name is ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Nameethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium
PubChem CID159069654
Molecular FormulaC20H33N2+
Molecular Weight301.50 g/mol
Exact Mass301.26
IUPAC Nameethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium
SMILESCC.CC.CC.Cc1c2c(cc[n+]1C)c1ccccc1n2C
InChIInChI=1S/C14H15N2.3C2H6/c1-10-14-12(8-9-15(10)2)11-6-4-5-7-13(11)16(14)3;3*1-2/h4-9H,1-3H3;3*1-2H3/q+1;;;
InChIKeyJZMFBFWXAQNQBV-UHFFFAOYSA-N
XLogP5.54
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 55.54
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

carbanide;ethane;methanol;1,2,9-trimethylpyrido[3,4-b]indol-2-ium
CID 159560448
ethane;bis(9-methylcarbazole)
CID 159710949
ethane;1,2,9-trimethylcarbazole
CID 160838686
ethane;9-methylcarbazole;triphenylene
CID 142356751
ethane;9-methylcarbazol-1-amine
CID 142426342
5,11-dimethylbenzo[a]carbazole
CID 58410472
1-ethyl-9-methylcarbazole
CID 21455608
1-fluoro-9-methylcarbazole
CID 139447921
5,6,11-trimethyl-2-oxidopyrido[4,3-b]carbazol-2-ium
CID 5037815
5,6,11,12-tetramethylindolo[3,2-b]carbazole
CID 134194403
2,3,4-trimethylpyrrolo[3,4-b]indole
CID 157487086
1,2-diethyl-9-methylcarbazole
CID 174753838

Frequently Asked Questions

What is the IUPAC name of ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium?
The IUPAC name of ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium (CID 159069654) is ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium.
What is the SMILES notation for ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium?
The canonical SMILES for ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium is CC.CC.CC.Cc1c2c(cc[n+]1C)c1ccccc1n2C.
What is the InChIKey of ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium?
The InChIKey is JZMFBFWXAQNQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N2.3C2H6/c1-10-14-12(8-9-15(10)2)11-6-4-5-7-13(11)16(14)3;3*1-2/h4-9H,1-3H3;3*1-2H3/q+1;;;.
What are the key properties of ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium?
ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium has a molecular weight of 301.50 g/mol, XLogP of 5.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,2,9-trimethylpyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 159069654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).