2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine

C18H27N — CID 145242371

IUPAC2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine
SMILESC=C/C(C1=NC(C)C=C(C)C=C1)=C(\C)CC(C)(C)C
InChIInChI=1S/C18H27N/c1-8-16(14(3)12-18(5,6)7)17-10-9-13(2)11-15(4)19-17/h8-11,15H,1,12H2,2-7H3/b16-14-
InChIKeyRINPBDYOIRLCIM-PEZBUJJGSA-N
MW257.42 g/mol
LogP5.27
Rot. Bonds3

About 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine

2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine (PubChem CID 145242371) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine.

Molecular Properties

Compound Name2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine
PubChem CID145242371
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine
SMILESC=C/C(C1=NC(C)C=C(C)C=C1)=C(\C)CC(C)(C)C
InChIInChI=1S/C18H27N/c1-8-16(14(3)12-18(5,6)7)17-10-9-13(2)11-15(4)19-17/h8-11,15H,1,12H2,2-7H3/b16-14-
InChIKeyRINPBDYOIRLCIM-PEZBUJJGSA-N
XLogP5.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
N-[4-[[3,3-dimethyl-2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]-3-fluorocyclohexa-2,4-dien-1-yl]-4-fluoro-3-propan-2-ylhex-3-en-2-imine
CID 123536686
(2Z,4Z)-1-(4-fluoro-5,5-dimethylcyclopenta-1,3-dien-1-yl)-N-propan-2-ylhepta-2,4-dien-1-imine
CID 166646201
N-[(2S)-3,3-dimethylbutan-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,9,12-pentaen-2-imine
CID 134854219
(4E,7Z)-N,2,2,5-tetramethyl-6-methylidenedeca-4,7,9-trien-3-imine
CID 87946120
(3Z,5Z)-8,8,9-trimethyl-7-methylidene-2H-azonine
CID 89099110
N-butyl-3,5,5-trimethylcyclohepta-2,6-dien-1-imine
CID 91528900
5-(2,2-dimethylpropyl)-2-methyl-2H-pyrrole
CID 91598849
(4Z,6Z)-N,2,2,6-tetramethylocta-4,6-dien-3-imine
CID 117781530
2,3,5-tritert-butyl-2H-pyrrole
CID 121339125
(3Z)-5-ethyl-N,4-di(propan-2-yl)deca-3,5,8-trien-2-imine
CID 123382625
N,2,2,5-tetramethyl-6-methylidenedeca-4,7,9-trien-3-imine
CID 123423601

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine?
The IUPAC name of 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine (CID 145242371) is 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine.
What is the SMILES notation for 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine?
The canonical SMILES for 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine is C=C/C(C1=NC(C)C=C(C)C=C1)=C(\C)CC(C)(C)C.
What is the InChIKey of 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine?
The InChIKey is RINPBDYOIRLCIM-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H27N/c1-8-16(14(3)12-18(5,6)7)17-10-9-13(2)11-15(4)19-17/h8-11,15H,1,12H2,2-7H3/b16-14-.
What are the key properties of 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine?
2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine has a molecular weight of 257.42 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine is sourced from PubChem (CID 145242371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).