3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine

C25H49N — CID 123143028

IUPAC3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine
SMILESCCCCCCCCC(C)C(C)/C(C)=N/C(C=C(C)C(C)C)C(C)CC
InChIInChI=1S/C25H49N/c1-10-12-13-14-15-16-17-21(6)23(8)24(9)26-25(20(5)11-2)18-22(7)19(3)4/h18-21,23,25H,10-17H2,1-9H3/b22-18?,26-24+
InChIKeyNJYYFSBRQUUDRZ-DOEVYBLSSA-N
MW363.67 g/mol
LogP8.49
Rot. Bonds14

About 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine

3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine (PubChem CID 123143028) has the molecular formula C25H49N and a molecular weight of 363.67 g/mol. Its IUPAC name is 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine.

Molecular Properties

Compound Name3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine
PubChem CID123143028
Molecular FormulaC25H49N
Molecular Weight363.67 g/mol
Exact Mass363.39
IUPAC Name3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine
SMILESCCCCCCCCC(C)C(C)/C(C)=N/C(C=C(C)C(C)C)C(C)CC
InChIInChI=1S/C25H49N/c1-10-12-13-14-15-16-17-21(6)23(8)24(9)26-25(20(5)11-2)18-22(7)19(3)4/h18-21,23,25H,10-17H2,1-9H3/b22-18?,26-24+
InChIKeyNJYYFSBRQUUDRZ-DOEVYBLSSA-N
XLogP8.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.67
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(4Z)-5-methyl-4-(15-methylhexadecylidene)-2,3-dihydropyrrole
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(5Z,7E)-N-ethyl-8-fluoro-2,4-dimethyl-5-(2-methylbutyl)nona-5,7-dien-3-imine
CID 170260209
(E)-N-[(4R)-2,7-dimethyloctan-4-yl]-3-fluoro-3-methylhex-4-en-2-imine
CID 170616648
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
N-methyl-3,4-di(propan-2-yl)cyclohex-2-en-1-imine
CID 20631046
2,4,6-Tri(cycloheptyl)-2,5-dihydropyridine
CID 53885424

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine?
The IUPAC name of 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine (CID 123143028) is 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine.
What is the SMILES notation for 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine?
The canonical SMILES for 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine is CCCCCCCCC(C)C(C)/C(C)=N/C(C=C(C)C(C)C)C(C)CC.
What is the InChIKey of 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine?
The InChIKey is NJYYFSBRQUUDRZ-DOEVYBLSSA-N. The full InChI is InChI=1S/C25H49N/c1-10-12-13-14-15-16-17-21(6)23(8)24(9)26-25(20(5)11-2)18-22(7)19(3)4/h18-21,23,25H,10-17H2,1-9H3/b22-18?,26-24+.
What are the key properties of 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine?
3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine has a molecular weight of 363.67 g/mol, XLogP of 8.49, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine is sourced from PubChem (CID 123143028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).