N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine

C18H31N — CID 123167041

IUPACN-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine
SMILESC=CC/C=C(C)\C(C)=C(CC)\N=C(/C)CC(C)CC
InChIInChI=1S/C18H31N/c1-8-11-12-15(5)17(7)18(10-3)19-16(6)13-14(4)9-2/h8,12,14H,1,9-11,13H2,2-7H3/b15-12-,18-17+,19-16+
InChIKeyBMKQTDYXOPDDML-MYHDGQFMSA-N
MW261.45 g/mol
LogP6.09
Rot. Bonds8

About N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine

N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine (PubChem CID 123167041) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine.

Molecular Properties

Compound NameN-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine
PubChem CID123167041
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC NameN-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine
SMILESC=CC/C=C(C)\C(C)=C(CC)\N=C(/C)CC(C)CC
InChIInChI=1S/C18H31N/c1-8-11-12-15(5)17(7)18(10-3)19-16(6)13-14(4)9-2/h8,12,14H,1,9-11,13H2,2-7H3/b15-12-,18-17+,19-16+
InChIKeyBMKQTDYXOPDDML-MYHDGQFMSA-N
XLogP6.09
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 56.09
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

N-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine
CID 170144865
2-Propan-2-yl-3,6-dihydrocyclopenta[b]pyrrole
CID 68078507
3,3-dimethyl-N-[(3E,5Z,7Z)-4-methylnona-3,5,7-trien-3-yl]butan-2-imine
CID 89258854
1-[6-(3,6-dimethylideneoct-4-en-2-yl)cyclohexa-1,5-dien-1-yl]-N-methylethanimine
CID 90743390
CID 123356473
CID 123356473
N-(4,5-dimethylhexa-1,3-dien-3-yl)hexan-2-imine
CID 123385474
4-cyclopentyl-3-methyl-N-[(2E)-3-methylocta-2,4,7-trien-4-yl]butan-2-imine
CID 123388806
(5Z)-5-ethyl-N,3-dimethylnona-5,7-dien-4-imine
CID 123594930
N-(3,7-dimethylocta-4,6-dien-4-yl)-4,6,6-trimethylcyclohex-2-en-1-imine
CID 123610926
N-tert-butyl-5-ethyl-2,6-dimethyl-7-[(Z)-prop-1-enyl]-4,5-dihydroazepin-3-imine
CID 123731155
1-(2,4-dimethylcyclohepta-1,6-dien-1-yl)-N-methylpropan-1-imine
CID 123946534
3-methyl-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]butan-2-imine
CID 126709243

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine?
The IUPAC name of N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine (CID 123167041) is N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine.
What is the SMILES notation for N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine?
The canonical SMILES for N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine is C=CC/C=C(C)\C(C)=C(CC)\N=C(/C)CC(C)CC.
What is the InChIKey of N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine?
The InChIKey is BMKQTDYXOPDDML-MYHDGQFMSA-N. The full InChI is InChI=1S/C18H31N/c1-8-11-12-15(5)17(7)18(10-3)19-16(6)13-14(4)9-2/h8,12,14H,1,9-11,13H2,2-7H3/b15-12-,18-17+,19-16+.
What are the key properties of N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine?
N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine has a molecular weight of 261.45 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-4,5-dimethylnona-3,5,8-trien-3-yl]-4-methylhexan-2-imine is sourced from PubChem (CID 123167041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).