7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine

C19H22N3+ — CID 158263487

IUPAC7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine
SMILESCCCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C(N)C=CC12
InChIInChI=1S/C19H22N3/c1-2-3-12-21-17-6-4-5-7-18(17)22-16-10-9-15(20)13-14(16)8-11-19(21)22/h4-11,13,16,18H,2-3,12,20H2,1H3/q+1
InChIKeyZAAQCANIVPFEQA-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.61
Rot. Bonds3

About 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine

7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine (PubChem CID 158263487) has the molecular formula C19H22N3+ and a molecular weight of 292.41 g/mol. Its IUPAC name is 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine.

Molecular Properties

Compound Name7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine
PubChem CID158263487
Molecular FormulaC19H22N3+
Molecular Weight292.41 g/mol
Exact Mass292.18
IUPAC Name7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine
SMILESCCCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C(N)C=CC12
InChIInChI=1S/C19H22N3/c1-2-3-12-21-17-6-4-5-7-18(17)22-16-10-9-15(20)13-14(16)8-11-19(21)22/h4-11,13,16,18H,2-3,12,20H2,1H3/q+1
InChIKeyZAAQCANIVPFEQA-UHFFFAOYSA-N
XLogP2.61
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine?
The IUPAC name of 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine (CID 158263487) is 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine.
What is the SMILES notation for 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine?
The canonical SMILES for 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine is CCCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C(N)C=CC12.
What is the InChIKey of 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine?
The InChIKey is ZAAQCANIVPFEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N3/c1-2-3-12-21-17-6-4-5-7-18(17)22-16-10-9-15(20)13-14(16)8-11-19(21)22/h4-11,13,16,18H,2-3,12,20H2,1H3/q+1.
What are the key properties of 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine?
7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine has a molecular weight of 292.41 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine is sourced from PubChem (CID 158263487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).