ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine

C25H35N — CID 144947124

IUPACethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine
SMILESCC.[H]/N=C(C(/C)=C\CC1CC=CC=C1C1(C)C(C)C1C)\c1ccccc1
InChIInChI=1S/C23H29N.C2H6/c1-16(22(24)20-11-6-5-7-12-20)14-15-19-10-8-9-13-21(19)23(4)17(2)18(23)3;1-2/h5-9,11-14,17-19,24H,10,15H2,1-4H3;1-2H3/b16-14-,24-22-;
InChIKeySCDWISBVWXBBII-QMEFHUSNSA-N
MW349.56 g/mol
LogP7.21
Rot. Bonds5

About ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine

ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine (PubChem CID 144947124) has the molecular formula C25H35N and a molecular weight of 349.56 g/mol. Its IUPAC name is ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine.

Molecular Properties

Compound Nameethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine
PubChem CID144947124
Molecular FormulaC25H35N
Molecular Weight349.56 g/mol
Exact Mass349.28
IUPAC Nameethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine
SMILESCC.[H]/N=C(C(/C)=C\CC1CC=CC=C1C1(C)C(C)C1C)\c1ccccc1
InChIInChI=1S/C23H29N.C2H6/c1-16(22(24)20-11-6-5-7-12-20)14-15-19-10-8-9-13-21(19)23(4)17(2)18(23)3;1-2/h5-9,11-14,17-19,24H,10,15H2,1-4H3;1-2H3/b16-14-,24-22-;
InChIKeySCDWISBVWXBBII-QMEFHUSNSA-N
XLogP7.21
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine?
The IUPAC name of ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine (CID 144947124) is ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine.
What is the SMILES notation for ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine?
The canonical SMILES for ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine is CC.[H]/N=C(C(/C)=C\CC1CC=CC=C1C1(C)C(C)C1C)\c1ccccc1.
What is the InChIKey of ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine?
The InChIKey is SCDWISBVWXBBII-QMEFHUSNSA-N. The full InChI is InChI=1S/C23H29N.C2H6/c1-16(22(24)20-11-6-5-7-12-20)14-15-19-10-8-9-13-21(19)23(4)17(2)18(23)3;1-2/h5-9,11-14,17-19,24H,10,15H2,1-4H3;1-2H3/b16-14-,24-22-;.
What are the key properties of ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine?
ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine has a molecular weight of 349.56 g/mol, XLogP of 7.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-2-methyl-1-phenyl-4-[2-(1,2,3-trimethylcyclopropyl)cyclohexa-2,4-dien-1-yl]but-2-en-1-imine is sourced from PubChem (CID 144947124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).