methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium

C14H22N+ — CID 91118509

IUPACmethyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium
SMILESCC1=CC=CC(C)(C)C=C1[N+](C)=C(C)C
InChIInChI=1S/C14H22N/c1-11(2)15(6)13-10-14(4,5)9-7-8-12(13)3/h7-10H,1-6H3/q+1
InChIKeyMKJHXCFLVJZPPQ-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.54
Rot. Bonds1

About methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium

methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium (PubChem CID 91118509) has the molecular formula C14H22N+ and a molecular weight of 204.34 g/mol. Its IUPAC name is methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium.

Molecular Properties

Compound Namemethyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium
PubChem CID91118509
Molecular FormulaC14H22N+
Molecular Weight204.34 g/mol
Exact Mass204.17
IUPAC Namemethyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium
SMILESCC1=CC=CC(C)(C)C=C1[N+](C)=C(C)C
InChIInChI=1S/C14H22N/c1-11(2)15(6)13-10-14(4,5)9-7-8-12(13)3/h7-10H,1-6H3/q+1
InChIKeyMKJHXCFLVJZPPQ-UHFFFAOYSA-N
XLogP3.54
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium?
The IUPAC name of methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium (CID 91118509) is methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium.
What is the SMILES notation for methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium?
The canonical SMILES for methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium is CC1=CC=CC(C)(C)C=C1[N+](C)=C(C)C.
What is the InChIKey of methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium?
The InChIKey is MKJHXCFLVJZPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N/c1-11(2)15(6)13-10-14(4,5)9-7-8-12(13)3/h7-10H,1-6H3/q+1.
What are the key properties of methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium?
methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium has a molecular weight of 204.34 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-propan-2-ylidene-(3,3,7-trimethylcyclohepta-1,4,6-trien-1-yl)azanium is sourced from PubChem (CID 91118509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).