5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine

C27H47N — CID 170099835

IUPAC5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine
SMILESCCCCC(C)/N=C/CC(C)C(C)C(CC)C(CC)C1C=C=CC(C)C=CC1
InChIInChI=1S/C27H47N/c1-8-11-16-23(6)28-20-19-22(5)24(7)26(9-2)27(10-3)25-17-12-14-21(4)15-13-18-25/h12,14-15,18,20-27H,8-11,16-17,19H2,1-7H3/b14-12?,28-20+
InChIKeyFZJHGCGIPQRRBC-JIRJZGAPSA-N
MW385.68 g/mol
LogP8.27
Rot. Bonds12

About 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine

5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine (PubChem CID 170099835) has the molecular formula C27H47N and a molecular weight of 385.68 g/mol. Its IUPAC name is 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine.

Molecular Properties

Compound Name5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine
PubChem CID170099835
Molecular FormulaC27H47N
Molecular Weight385.68 g/mol
Exact Mass385.37
IUPAC Name5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine
SMILESCCCCC(C)/N=C/CC(C)C(C)C(CC)C(CC)C1C=C=CC(C)C=CC1
InChIInChI=1S/C27H47N/c1-8-11-16-23(6)28-20-19-22(5)24(7)26(9-2)27(10-3)25-17-12-14-21(4)15-13-18-25/h12,14-15,18,20-27H,8-11,16-17,19H2,1-7H3/b14-12?,28-20+
InChIKeyFZJHGCGIPQRRBC-JIRJZGAPSA-N
XLogP8.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.68
LogP ≤ 58.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine?
The IUPAC name of 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine (CID 170099835) is 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine.
What is the SMILES notation for 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine?
The canonical SMILES for 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine is CCCCC(C)/N=C/CC(C)C(C)C(CC)C(CC)C1C=C=CC(C)C=CC1.
What is the InChIKey of 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine?
The InChIKey is FZJHGCGIPQRRBC-JIRJZGAPSA-N. The full InChI is InChI=1S/C27H47N/c1-8-11-16-23(6)28-20-19-22(5)24(7)26(9-2)27(10-3)25-17-12-14-21(4)15-13-18-25/h12,14-15,18,20-27H,8-11,16-17,19H2,1-7H3/b14-12?,28-20+.
What are the key properties of 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine?
5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine has a molecular weight of 385.68 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-hexan-2-yl-3,4-dimethyl-6-(5-methylcycloocta-2,3,6-trien-1-yl)octan-1-imine is sourced from PubChem (CID 170099835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).