7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine

C12H16N3+ — CID 123779829

IUPAC7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine
SMILESNc1ccc2c(c1)=C[N+]=2C1CCNCC1
InChIInChI=1S/C12H16N3/c13-10-1-2-12-9(7-10)8-15(12)11-3-5-14-6-4-11/h1-2,7-8,11,14H,3-6,13H2/q+1
InChIKeyRRHNQDPSHGQVLA-UHFFFAOYSA-N
MW202.28 g/mol
LogP-0.74
Rot. Bonds1

About 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine

7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine (PubChem CID 123779829) has the molecular formula C12H16N3+ and a molecular weight of 202.28 g/mol. Its IUPAC name is 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine
PubChem CID123779829
Molecular FormulaC12H16N3+
Molecular Weight202.28 g/mol
Exact Mass202.13
IUPAC Name7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine
SMILESNc1ccc2c(c1)=C[N+]=2C1CCNCC1
InChIInChI=1S/C12H16N3/c13-10-1-2-12-9(7-10)8-15(12)11-3-5-14-6-4-11/h1-2,7-8,11,14H,3-6,13H2/q+1
InChIKeyRRHNQDPSHGQVLA-UHFFFAOYSA-N
XLogP-0.74
TPSA41.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Tetrahydro-1h-pyrido[4,3-b]indole
CID 56981217
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-ethyl-5-fluoro-2,3-dihydropyridin-3-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085515
(4E)-4-fluoro-N-[1-(4-methyliminopiperidin-3-ylidene)ethyl]hepta-4,6-dien-2-amine
CID 163607220
2,3,4,9-tetrahydro-1H-pyrido[4,3-b]indole
CID 15887273
1-(7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)-N-methylpiperidin-4-amine
CID 19761289
2,3,4,5-tetrahydro-1H-pyrido[3,4-b]indole
CID 22018480
2,3,4,9-tetrahydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 22917775
2-(4-Methylcyclohexa-1,3-dien-1-yl)-1,8a-dihydroquinoxaline
CID 70815934
N-[(5Z,6E)-6-(aminomethylidene)-3-(6-methyl-2,3-dihydropyridin-2-yl)-5-prop-2-enylidenecyclohexa-1,3-dien-1-yl]piperidin-4-amine
CID 89085531
2,3-Dimethylidene-5,6,7,8-tetrahydro-1,6-naphthyridine
CID 91024706
5,10-Dimethyl-1,2,3,4,8,9-hexahydropyrido[3,2-b]azocin-5-ium
CID 123870333
1-(7H-pyrrolo[2,3-c]pyridin-4-yl)piperidin-4-amine
CID 137369663

Frequently Asked Questions

What is the IUPAC name of 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine?
The IUPAC name of 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine (CID 123779829) is 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine.
What is the SMILES notation for 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine?
The canonical SMILES for 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine is Nc1ccc2c(c1)=C[N+]=2C1CCNCC1.
What is the InChIKey of 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine?
The InChIKey is RRHNQDPSHGQVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N3/c13-10-1-2-12-9(7-10)8-15(12)11-3-5-14-6-4-11/h1-2,7-8,11,14H,3-6,13H2/q+1.
What are the key properties of 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine?
7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine has a molecular weight of 202.28 g/mol, XLogP of -0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperidin-4-yl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-amine is sourced from PubChem (CID 123779829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).