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

C22H37N — CID 145242370

IUPACbutane;2,4-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.CCCC
InChIInChI=1S/C18H27N.C4H10/c1-8-16(14(3)12-18(5,6)7)17-10-9-13(2)11-15(4)19-17;1-3-4-2/h8-11,15H,1,12H2,2-7H3;3-4H2,1-2H3/b16-14-;
InChIKeyGBVIWJOBDCOFCP-ULQCMBKMSA-N
MW315.55 g/mol
LogP7.08
Rot. Bonds4

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

butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine (PubChem CID 145242370) has the molecular formula C22H37N and a molecular weight of 315.55 g/mol. Its IUPAC name is butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine.

Molecular Properties

Compound Namebutane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine
PubChem CID145242370
Molecular FormulaC22H37N
Molecular Weight315.55 g/mol
Exact Mass315.29
IUPAC Namebutane;2,4-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.CCCC
InChIInChI=1S/C18H27N.C4H10/c1-8-16(14(3)12-18(5,6)7)17-10-9-13(2)11-15(4)19-17;1-3-4-2/h8-11,15H,1,12H2,2-7H3;3-4H2,1-2H3/b16-14-;
InChIKeyGBVIWJOBDCOFCP-ULQCMBKMSA-N
XLogP7.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine with MolForge

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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
(3E)-5-cyclopenta-1,4-dien-1-yl-3-(2-fluoropropan-2-yl)-7-methyl-N-(2-methylprop-2-enyl)nona-3,5-dien-2-imine
CID 144037573
5-(2,2-dimethylpropyl)-2-methyl-2H-pyrrole
CID 91598849
2,3,5-tritert-butyl-2H-pyrrole
CID 121339125
2-tert-butyl-6-prop-1-en-2-yl-3H-azepine
CID 123666698
4,6-dimethyl-N-propan-2-ylcyclohepta-2,4-dien-1-imine
CID 123799831
5-ethyl-2-(5-ethyl-5-methylcyclohepta-1,3,6-trien-1-yl)-N,5-dimethylcyclohepta-2,6-dien-1-imine
CID 124031377
(E)-3,6-dimethyl-N-[(2R,3E)-3-methylhexa-3,5-dien-2-yl]-5-methylidenehept-3-en-2-imine
CID 126582814
(4Z,8Z)-N,2,2,5-tetramethyl-7-propan-2-ylideneundeca-4,8,10-trien-3-imine
CID 126727752
(4Z,8Z,10Z)-N,2,2,5,7,10-hexamethyldodeca-4,8,10-trien-3-imine
CID 126727781

Frequently Asked Questions

What is the IUPAC name of butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine?
The IUPAC name of butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine (CID 145242370) is butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine.
What is the SMILES notation for butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine?
The canonical SMILES for butane;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.CCCC.
What is the InChIKey of butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine?
The InChIKey is GBVIWJOBDCOFCP-ULQCMBKMSA-N. The full InChI is InChI=1S/C18H27N.C4H10/c1-8-16(14(3)12-18(5,6)7)17-10-9-13(2)11-15(4)19-17;1-3-4-2/h8-11,15H,1,12H2,2-7H3;3-4H2,1-2H3/b16-14-;.
What are the key properties of butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine?
butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine has a molecular weight of 315.55 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,4-dimethyl-7-[(3Z)-4,6,6-trimethylhepta-1,3-dien-3-yl]-2H-azepine is sourced from PubChem (CID 145242370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).