1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium

C14H20N+ — CID 123216459

IUPAC1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium
SMILESCC1=C/[N+](C)=C2/C=CCCC2=CCCC1
InChIInChI=1S/C14H20N/c1-12-7-3-4-8-13-9-5-6-10-14(13)15(2)11-12/h6,8,10-11H,3-5,7,9H2,1-2H3/q+1/b12-11?,13-8?,15-14-
InChIKeyVMXFKSJBQUKDQC-ZBIVGOTMSA-N
MW202.32 g/mol
LogP3.43
Rot. Bonds

About 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium

1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium (PubChem CID 123216459) has the molecular formula C14H20N+ and a molecular weight of 202.32 g/mol. Its IUPAC name is 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium.

Molecular Properties

Compound Name1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium
PubChem CID123216459
Molecular FormulaC14H20N+
Molecular Weight202.32 g/mol
Exact Mass202.16
IUPAC Name1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium
SMILESCC1=C/[N+](C)=C2/C=CCCC2=CCCC1
InChIInChI=1S/C14H20N/c1-12-7-3-4-8-13-9-5-6-10-14(13)15(2)11-12/h6,8,10-11H,3-5,7,9H2,1-2H3/q+1/b12-11?,13-8?,15-14-
InChIKeyVMXFKSJBQUKDQC-ZBIVGOTMSA-N
XLogP3.43
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 18684135
3-methyl-5H-indole
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1-methyl-4,5,6,7-tetrahydro-2H-indol-1-ium
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1,4-dimethyl-2H-indol-1-ium;ethane
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5,6-Diethyl-2,3-dihydropyridine
CID 90830451
2-ethenyl-N-ethyl-N-methyl-3-methyliminohepta-1,4,6-trien-1-amine
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CID 91316713

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium?
The IUPAC name of 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium (CID 123216459) is 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium.
What is the SMILES notation for 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium?
The canonical SMILES for 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium is CC1=C/[N+](C)=C2/C=CCCC2=CCCC1.
What is the InChIKey of 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium?
The InChIKey is VMXFKSJBQUKDQC-ZBIVGOTMSA-N. The full InChI is InChI=1S/C14H20N/c1-12-7-3-4-8-13-9-5-6-10-14(13)15(2)11-12/h6,8,10-11H,3-5,7,9H2,1-2H3/q+1/b12-11?,13-8?,15-14-.
What are the key properties of 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium?
1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium has a molecular weight of 202.32 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5,6,8,9-tetrahydro-4H-1-benzazonin-1-ium is sourced from PubChem (CID 123216459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).