1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine

C17H24F2N3+ — CID 149236234

IUPAC1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine
SMILESCC1C2=C(C(F)=NC(F)C2)C2C=C(N(C)C)C=C[N+]2(C)C1C
InChIInChI=1S/C17H24F2N3/c1-10-11(2)22(5)7-6-12(21(3)4)8-14(22)16-13(10)9-15(18)20-17(16)19/h6-8,10-11,14-15H,9H2,1-5H3/q+1
InChIKeyQHOYPGUSRITCJR-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.18
Rot. Bonds1

About 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine

1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine (PubChem CID 149236234) has the molecular formula C17H24F2N3+ and a molecular weight of 308.40 g/mol. Its IUPAC name is 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine.

Molecular Properties

Compound Name1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine
PubChem CID149236234
Molecular FormulaC17H24F2N3+
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine
SMILESCC1C2=C(C(F)=NC(F)C2)C2C=C(N(C)C)C=C[N+]2(C)C1C
InChIInChI=1S/C17H24F2N3/c1-10-11(2)22(5)7-6-12(21(3)4)8-14(22)16-13(10)9-15(18)20-17(16)19/h6-8,10-11,14-15H,9H2,1-5H3/q+1
InChIKeyQHOYPGUSRITCJR-UHFFFAOYSA-N
XLogP3.18
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-ethenylidene-1-[(2-fluoro-6-methylcyclohexa-1,3-dien-1-yl)methyl]pyridine
CID 170270507
3-[4-(2-fluoropropyl)cyclohexa-1,5-dien-1-yl]-6-methylidene-4-[(Z)-prop-1-enyl]-5H-1,4-diazepine
CID 153613140
(6S)-6,7-dimethyl-8,10-bis(trifluoromethyl)-7,7a-dihydro-6H-benzo[a]quinolizine
CID 162597607
2,9-Dimethyl-2,9-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,9,12-hexaene
CID 10526717

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine?
The IUPAC name of 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine (CID 149236234) is 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine.
What is the SMILES notation for 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine?
The canonical SMILES for 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine is CC1C2=C(C(F)=NC(F)C2)C2C=C(N(C)C)C=C[N+]2(C)C1C.
What is the InChIKey of 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine?
The InChIKey is QHOYPGUSRITCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N3/c1-10-11(2)22(5)7-6-12(21(3)4)8-14(22)16-13(10)9-15(18)20-17(16)19/h6-8,10-11,14-15H,9H2,1-5H3/q+1.
What are the key properties of 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine?
1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine has a molecular weight of 308.40 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-N,N,5,6,7-pentamethyl-4,5,6,11a-tetrahydro-3H-pyrido[2,1-a][2,7]naphthyridin-7-ium-10-amine is sourced from PubChem (CID 149236234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).