4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine

C22H35N — CID 123200197

IUPAC4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine
SMILESC=C(C=C(C)C1=CCCC(CC)(CC)C(C)=CCC1C)/C=N/C
InChIInChI=1S/C22H35N/c1-8-22(9-2)14-10-11-21(18(4)12-13-20(22)6)19(5)15-17(3)16-23-7/h11,13,15-16,18H,3,8-10,12,14H2,1-2,4-7H3/b19-15?,20-13?,21-11?,23-16+
InChIKeyIEARGAFERHRMBI-DJPOZCMSSA-N
MW313.53 g/mol
LogP6.69
Rot. Bonds5

About 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine

4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine (PubChem CID 123200197) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine.

Molecular Properties

Compound Name4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine
PubChem CID123200197
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine
SMILESC=C(C=C(C)C1=CCCC(CC)(CC)C(C)=CCC1C)/C=N/C
InChIInChI=1S/C22H35N/c1-8-22(9-2)14-10-11-21(18(4)12-13-20(22)6)19(5)15-17(3)16-23-7/h11,13,15-16,18H,3,8-10,12,14H2,1-2,4-7H3/b19-15?,20-13?,21-11?,23-16+
InChIKeyIEARGAFERHRMBI-DJPOZCMSSA-N
XLogP6.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-ethyl-2-(2-fluoropropan-2-yl)-3-(5-methylcyclohexa-2,4-dien-1-yl)but-2-en-1-imine
CID 156099727
(2E,4E,6E,8E)-2,3,4,5,6,7,8-heptamethyl-N-(2-methylpropyl)-9-(2,6,6-trimethylcyclohexen-1-yl)deca-2,4,6,8-tetraen-1-imine
CID 59146384
(3E,5E,7E,9E)-N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine
CID 59859287
N,3,7-trimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-imine
CID 72580176
(2Z)-2-ethylidene-N,4-dimethylhexan-1-imine
CID 87981822
(Z)-2-tert-butyl-N,5-dimethyl-4-methylidenehex-2-en-1-imine
CID 89088982
N-methyl-2-(2-methylbutyl)hex-2-en-1-imine
CID 91384576
N-[3-(2-ethylcyclopropylidene)-2-methylprop-1-enyl]-2,3,3,5,5-pentamethylhexan-1-imine
CID 91579874
(Z)-N-butyl-4,5,6-trimethyl-2-propan-2-yloct-2-en-1-imine
CID 123756222
N,4-dimethyl-2-(3-methylbutan-2-yl)-3-propylhepta-2,4-dien-1-imine
CID 123920709
(2Z)-N-ethyl-2-ethylidene-4-methyl-3-methylidenepentan-1-imine
CID 129067097
(Z)-N,4,6,6-tetramethyl-2-(3-methylbut-2-en-2-yl)hept-2-en-1-imine
CID 132155974

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine?
The IUPAC name of 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine (CID 123200197) is 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine.
What is the SMILES notation for 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine?
The canonical SMILES for 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine is C=C(C=C(C)C1=CCCC(CC)(CC)C(C)=CCC1C)/C=N/C.
What is the InChIKey of 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine?
The InChIKey is IEARGAFERHRMBI-DJPOZCMSSA-N. The full InChI is InChI=1S/C22H35N/c1-8-22(9-2)14-10-11-21(18(4)12-13-20(22)6)19(5)15-17(3)16-23-7/h11,13,15-16,18H,3,8-10,12,14H2,1-2,4-7H3/b19-15?,20-13?,21-11?,23-16+.
What are the key properties of 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine?
4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine has a molecular weight of 313.53 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-diethyl-6,9-dimethylcyclonona-1,6-dien-1-yl)-N-methyl-2-methylidenepent-3-en-1-imine is sourced from PubChem (CID 123200197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).