N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide

C19H22N3O+ — CID 23651480

IUPACN-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c[n+]3ccccc3cc2c1
InChIInChI=1S/C19H21N3O/c1-21(2)10-5-9-20-19(23)15-7-8-16-14-22-11-4-3-6-18(22)13-17(16)12-15/h3-4,6-8,11-14H,5,9-10H2,1-2H3/p+1
InChIKeyPJANZTSVTVTVJP-UHFFFAOYSA-O
MW308.41 g/mol
LogP2.26
Rot. Bonds5

About N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide

N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide (PubChem CID 23651480) has the molecular formula C19H22N3O+ and a molecular weight of 308.41 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide
PubChem CID23651480
Molecular FormulaC19H22N3O+
Molecular Weight308.41 g/mol
Exact Mass308.18
IUPAC NameN-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2c[n+]3ccccc3cc2c1
InChIInChI=1S/C19H21N3O/c1-21(2)10-5-9-20-19(23)15-7-8-16-14-22-11-4-3-6-18(22)13-17(16)12-15/h3-4,6-8,11-14H,5,9-10H2,1-2H3/p+1
InChIKeyPJANZTSVTVTVJP-UHFFFAOYSA-O
XLogP2.26
TPSA36.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 110485149
N-[3-(dimethylamino)propyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 4062520
3-N-cyclopropyl-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109050681
N-[4-(naphthalene-2-carbonylamino)butyl]naphthalene-2-carboxamide
CID 101181857
4-tert-butyl-N-[3-(dimethylamino)propyl]benzamide
CID 4156706
4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 3978888
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
N-[3-(dimethylamino)propyl]-4-(2,6-diphenyl-4-pyridinyl)benzamide
CID 15410383
N-(2-hydroxyethyl)naphthalene-2-carboxamide
CID 13288324
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
N-[3-(dimethylamino)propyl]pyridine-4-carboxamide;hydrochloride
CID 110755338

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide (CID 23651480) is N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide is CN(C)CCCNC(=O)c1ccc2c[n+]3ccccc3cc2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide?
The InChIKey is PJANZTSVTVTVJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N3O/c1-21(2)10-5-9-20-19(23)15-7-8-16-14-22-11-4-3-6-18(22)13-17(16)12-15/h3-4,6-8,11-14H,5,9-10H2,1-2H3/p+1.
What are the key properties of N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide?
N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide has a molecular weight of 308.41 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]benzo[b]quinolizin-5-ium-9-carboxamide is sourced from PubChem (CID 23651480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).