N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine

C19H30N2 — CID 155589754

IUPACN-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
SMILES[H]/N=C/C1=C/C=C(CC)CC(C)(C)\C=C1\N=C\C(C)C(C)C
InChIInChI=1S/C19H30N2/c1-7-16-8-9-17(12-20)18(11-19(5,6)10-16)21-13-15(4)14(2)3/h8-9,11-15,20H,7,10H2,1-6H3/b16-8?,17-9-,18-11+,20-12+,21-13+
InChIKeyCJQPCBRQWJYYCM-LAWURPIQSA-N
MW286.46 g/mol
LogP5.58
Rot. Bonds5

About N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine

N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine (PubChem CID 155589754) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine.

Molecular Properties

Compound NameN-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
PubChem CID155589754
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC NameN-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
SMILES[H]/N=C/C1=C/C=C(CC)CC(C)(C)\C=C1\N=C\C(C)C(C)C
InChIInChI=1S/C19H30N2/c1-7-16-8-9-17(12-20)18(11-19(5,6)10-16)21-13-15(4)14(2)3/h8-9,11-15,20H,7,10H2,1-6H3/b16-8?,17-9-,18-11+,20-12+,21-13+
InChIKeyCJQPCBRQWJYYCM-LAWURPIQSA-N
XLogP5.58
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-Tert-butyl-4,5-dihydroindol-6-imine
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3-methyl-N-[5-methyl-2-(3-methylbutyl)-5-propan-2-ylcyclohepta-1,3,6-trien-1-yl]but-2-en-1-imine
CID 132153177
(6E,8E,10E)-5,5,11,11a-tetramethyl-4aH-cyclonona[b]pyridin-9-amine
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(3E,5E,8E)-5-[(Z)-5-imino-2,3-dimethylpent-3-en-2-yl]-1-methyliminodeca-3,5,8-trien-3-amine
CID 155477972
ethane;N-[(1E,7E)-8-methanimidoyl-3-methyl-5-propan-2-ylcycloocta-1,5,7-trien-1-yl]-2-methylpropan-1-imine
CID 155589735
ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
CID 155589753
ethane;N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine
CID 155589783
(E,2E)-3-N-ethylidene-7-methyl-2-pent-3-ynylideneoct-3-ene-1,3-diimine
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(3Z)-3-ethylidene-5-(3-ethyliminoprop-1-en-2-yl)-2,4,4-trimethylcyclohexa-1,5-dien-1-amine
CID 169688822
N-[(Z)-2-imino-5-methylhex-3-en-3-yl]-4,4-dimethyl-2-methylidenepentan-1-imine
CID 144541876

Frequently Asked Questions

What is the IUPAC name of N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine?
The IUPAC name of N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine (CID 155589754) is N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine.
What is the SMILES notation for N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine?
The canonical SMILES for N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine is [H]/N=C/C1=C/C=C(CC)CC(C)(C)\C=C1\N=C\C(C)C(C)C.
What is the InChIKey of N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine?
The InChIKey is CJQPCBRQWJYYCM-LAWURPIQSA-N. The full InChI is InChI=1S/C19H30N2/c1-7-16-8-9-17(12-20)18(11-19(5,6)10-16)21-13-15(4)14(2)3/h8-9,11-15,20H,7,10H2,1-6H3/b16-8?,17-9-,18-11+,20-12+,21-13+.
What are the key properties of N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine?
N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine has a molecular weight of 286.46 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,7E)-5-ethyl-8-methanimidoyl-3,3-dimethylcycloocta-1,5,7-trien-1-yl]-2,3-dimethylbutan-1-imine is sourced from PubChem (CID 155589754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).