4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine

C23H35N — CID 123417329

IUPAC4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine
SMILESC=CC(=CC(/C=N/CCC)=C(C)C)C1CCC2C(C)C=CCC12C
InChIInChI=1S/C23H35N/c1-7-14-24-16-20(17(3)4)15-19(8-2)22-12-11-21-18(5)10-9-13-23(21,22)6/h8-10,15-16,18,21-22H,2,7,11-14H2,1,3-6H3/b19-15?,24-16+
InChIKeyQBLIGVJWHGVYMN-OOJSMXQESA-N
MW325.54 g/mol
LogP6.54
Rot. Bonds6

About 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine

4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine (PubChem CID 123417329) has the molecular formula C23H35N and a molecular weight of 325.54 g/mol. Its IUPAC name is 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine.

Molecular Properties

Compound Name4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine
PubChem CID123417329
Molecular FormulaC23H35N
Molecular Weight325.54 g/mol
Exact Mass325.28
IUPAC Name4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine
SMILESC=CC(=CC(/C=N/CCC)=C(C)C)C1CCC2C(C)C=CCC12C
InChIInChI=1S/C23H35N/c1-7-14-24-16-20(17(3)4)15-19(8-2)22-12-11-21-18(5)10-9-13-23(21,22)6/h8-10,15-16,18,21-22H,2,7,11-14H2,1,3-6H3/b19-15?,24-16+
InChIKeyQBLIGVJWHGVYMN-OOJSMXQESA-N
XLogP6.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.54
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

(2E,4E,6E,8E)-3,7-dimethyl-N-propyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 21722405
1-(4-cyclohexa-1,3-dien-1-yl-2,6-dimethyl-2-bicyclo[3.2.0]hept-3-enyl)-N-methylmethanimine
CID 71054026
(2E,4Z,6E,8E)-3,7-dimethyl-N-propyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 89206355
N-ethyl-2-propan-2-ylidene-4-(6,8,16-trimethyl-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1,3-dienyl)hexa-3,5-dien-1-imine
CID 90908706
(2E,4E,6E,8E)-N-ethyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-imine
CID 100913984
(Z)-5-methyl-N-(1,9,9-trimethyl-1,2,3,4b,8a,9a-hexahydrofluoren-2-yl)hex-3-en-2-imine
CID 123268418
N-ethyl-2-ethylidene-4-(2-ethyl-2,3,3-trimethylcyclopentyl)hex-3-en-1-imine
CID 123574516
9-ethyl-N,9-dimethyl-3,8,8a,9a-tetrahydro-1H-fluoren-2-imine
CID 123604765
(Z)-3-(4,5-ditert-butyl-2-methylcyclopenten-1-yl)-N-methylprop-2-en-1-imine
CID 126640022
1-[(7Z)-2,3-diethyl-7-ethylidene-2,3-dihydroinden-1-yl]-N-methylmethanimine
CID 130217410
N-methyl-2-[6-[1-[6-(2-methylpent-3-en-2-yl)cyclohexa-1,3-dien-1-yl]ethenyl]cyclohexa-1,5-dien-1-yl]propan-1-imine
CID 134201764
(4Z)-7,7-dimethyl-3-methylidene-4-[(E)-3-methyl-2-propylpent-2-enylidene]-4a,5,6,7a-tetrahydrocyclopenta[b]pyridine
CID 134342663

Frequently Asked Questions

What is the IUPAC name of 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine?
The IUPAC name of 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine (CID 123417329) is 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine.
What is the SMILES notation for 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine?
The canonical SMILES for 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine is C=CC(=CC(/C=N/CCC)=C(C)C)C1CCC2C(C)C=CCC12C.
What is the InChIKey of 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine?
The InChIKey is QBLIGVJWHGVYMN-OOJSMXQESA-N. The full InChI is InChI=1S/C23H35N/c1-7-14-24-16-20(17(3)4)15-19(8-2)22-12-11-21-18(5)10-9-13-23(21,22)6/h8-10,15-16,18,21-22H,2,7,11-14H2,1,3-6H3/b19-15?,24-16+.
What are the key properties of 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine?
4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine has a molecular weight of 325.54 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7a-dimethyl-1,2,3,3a,4,7-hexahydroinden-1-yl)-2-propan-2-ylidene-N-propylhexa-3,5-dien-1-imine is sourced from PubChem (CID 123417329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).