N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide

C22H30N3O+ — CID 176977724

IUPACN,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
SMILESCCN(CC)C(=O)C1C=C2c3cccc4ccn(c34)CC2(C)[N+](C)(C)C1
InChIInChI=1S/C22H30N3O/c1-6-23(7-2)21(26)17-13-19-18-10-8-9-16-11-12-24(20(16)18)15-22(19,3)25(4,5)14-17/h8-13,17H,6-7,14-15H2,1-5H3/q+1
InChIKeyLKHIMPHNUYVKPY-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.37
Rot. Bonds3

About N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide

N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide (PubChem CID 176977724) has the molecular formula C22H30N3O+ and a molecular weight of 352.50 g/mol. Its IUPAC name is N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
PubChem CID176977724
Molecular FormulaC22H30N3O+
Molecular Weight352.50 g/mol
Exact Mass352.24
IUPAC NameN,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
SMILESCCN(CC)C(=O)C1C=C2c3cccc4ccn(c34)CC2(C)[N+](C)(C)C1
InChIInChI=1S/C22H30N3O/c1-6-23(7-2)21(26)17-13-19-18-10-8-9-16-11-12-24(20(16)18)15-22(19,3)25(4,5)14-17/h8-13,17H,6-7,14-15H2,1-5H3/q+1
InChIKeyLKHIMPHNUYVKPY-UHFFFAOYSA-N
XLogP3.37
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide with MolForge

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Related Compounds

(4R)-N,N-diethyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
CID 171093489
N,N-diethyl-6-propan-2-yl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
CID 176977623
N,N-diethyl-15-methoxy-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
CID 176977671
(4R,7S)-14-chloro-N,N-diethyl-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,10,12,14-pentaene-4-carboxamide
CID 176977727
(6aR,9R)-N,N-diethyl-6a-methyl-7-prop-2-enyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 166038736
9-bromo-N,N-diethyl-6,10-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,8,11,13-pentaene-4-carboxamide
CID 169001496
(4R)-N,N-diethyl-6,11-dimethyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide
CID 176977745
N,N-diethyl-13-fluoro-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,10,12,14-pentaene-4-carboxamide
CID 176977708
1-[(4S,7R)-6-methyl-6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaen-4-yl]ethanone
CID 174243789
(6aR,9R)-N,N-diethyl-6a-methyl-7-[(3-methylphenyl)methyl]-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 172578083
(9R)-N,N-diethyl-7-[(2-methoxyphenyl)methyl]-6a-methyl-4,6,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
CID 171536868
CID 167513644
CID 167513644

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide?
The IUPAC name of N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide (CID 176977724) is N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide.
What is the SMILES notation for N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide?
The canonical SMILES for N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide is CCN(CC)C(=O)C1C=C2c3cccc4ccn(c34)CC2(C)[N+](C)(C)C1.
What is the InChIKey of N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide?
The InChIKey is LKHIMPHNUYVKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N3O/c1-6-23(7-2)21(26)17-13-19-18-10-8-9-16-11-12-24(20(16)18)15-22(19,3)25(4,5)14-17/h8-13,17H,6-7,14-15H2,1-5H3/q+1.
What are the key properties of N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide?
N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6,6,7-trimethyl-9-aza-6-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,10,12(16),13-pentaene-4-carboxamide is sourced from PubChem (CID 176977724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).