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

C19H22ClN3 — CID 158263486

IUPAC7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride
SMILESCCCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C(N)C=CC12.[Cl-]
InChIInChI=1S/C19H22N3.ClH/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;1H/q+1;/p-1
InChIKeyDUZNJJBPGALPPU-UHFFFAOYSA-M
MW327.86 g/mol
LogP-0.38
Rot. Bonds3

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

7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride (PubChem CID 158263486) has the molecular formula C19H22ClN3 and a molecular weight of 327.86 g/mol. Its IUPAC name is 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride.

Molecular Properties

Compound Name7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride
PubChem CID158263486
Molecular FormulaC19H22ClN3
Molecular Weight327.86 g/mol
Exact Mass327.15
IUPAC Name7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride
SMILESCCCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C(N)C=CC12.[Cl-]
InChIInChI=1S/C19H22N3.ClH/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;1H/q+1;/p-1
InChIKeyDUZNJJBPGALPPU-UHFFFAOYSA-M
XLogP-0.38
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 5-0.38
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 chloride?
The IUPAC name of 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride (CID 158263486) is 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride.
What is the SMILES notation for 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride?
The canonical SMILES for 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride is CCCC[N+]1=C2C=CC=CC2N2C1=CC=C1C=C(N)C=CC12.[Cl-].
What is the InChIKey of 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride?
The InChIKey is DUZNJJBPGALPPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N3.ClH/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;1H/q+1;/p-1.
What are the key properties of 7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride?
7-butyl-11a,12a-dihydrobenzimidazolo[1,2-a]quinolin-7-ium-3-amine chloride has a molecular weight of 327.86 g/mol, XLogP of -0.38, 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 chloride is sourced from PubChem (CID 158263486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).