4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine

C25H45N — CID 123178243

IUPAC4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine
SMILES[H]/N=C(\C)CC(C)(C)CCCCC(C)(CC#CC(CCC)C(=C)C)CCC
InChIInChI=1S/C25H45N/c1-9-14-23(21(3)4)15-13-19-25(8,16-10-2)18-12-11-17-24(6,7)20-22(5)26/h23,26H,3,9-12,14,16-20H2,1-2,4-8H3/b26-22+
InChIKeyDBZHZDNGOUAOHU-XTCLZLMSSA-N
MW359.64 g/mol
LogP8.20
Rot. Bonds13

About 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine

4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine (PubChem CID 123178243) has the molecular formula C25H45N and a molecular weight of 359.64 g/mol. Its IUPAC name is 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine.

Molecular Properties

Compound Name4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine
PubChem CID123178243
Molecular FormulaC25H45N
Molecular Weight359.64 g/mol
Exact Mass359.36
IUPAC Name4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine
SMILES[H]/N=C(\C)CC(C)(C)CCCCC(C)(CC#CC(CCC)C(=C)C)CCC
InChIInChI=1S/C25H45N/c1-9-14-23(21(3)4)15-13-19-25(8,16-10-2)18-12-11-17-24(6,7)20-22(5)26/h23,26H,3,9-12,14,16-20H2,1-2,4-8H3/b26-22+
InChIKeyDBZHZDNGOUAOHU-XTCLZLMSSA-N
XLogP8.20
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.64
LogP ≤ 58.20
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-Ethyl-4,7-dimethyloct-7-en-2-imine
CID 123222470
6-Methyl-7-methylidenecycloundecan-1-imine
CID 123369621
6-Methyl-5-methylideneoctan-2-imine
CID 123962275
4,6-Diethyl-3-ethynyl-5,8-dimethyl-7-methylideneundec-10-yn-2-imine
CID 126547717
5-Methyl-3-prop-1-en-2-ylnonan-2-imine
CID 137398399
3-(Cyclohexylmethyl)-3,4-dimethylpent-4-en-2-imine
CID 137398651
2,3,3-Trimethyloct-1-en-4-imine
CID 138580683
2,3,3,6-Tetramethylhept-1-en-4-imine
CID 138580841
2,3,3,5-Tetramethylhept-1-en-4-imine
CID 138580897
1-Cyclobutyl-2,2,3-trimethylbut-3-en-1-imine
CID 138580899
2,3,3-Trimethylnon-1-en-4-imine
CID 138580957
1-[2-(3,3-Dimethylbut-1-en-2-yl)-6-propan-2-ylcyclooctyl]ethanimine
CID 139443878

Frequently Asked Questions

What is the IUPAC name of 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine?
The IUPAC name of 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine (CID 123178243) is 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine.
What is the SMILES notation for 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine?
The canonical SMILES for 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine is [H]/N=C(\C)CC(C)(C)CCCCC(C)(CC#CC(CCC)C(=C)C)CCC.
What is the InChIKey of 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine?
The InChIKey is DBZHZDNGOUAOHU-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H45N/c1-9-14-23(21(3)4)15-13-19-25(8,16-10-2)18-12-11-17-24(6,7)20-22(5)26/h23,26H,3,9-12,14,16-20H2,1-2,4-8H3/b26-22+.
What are the key properties of 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine?
4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine has a molecular weight of 359.64 g/mol, XLogP of 8.20, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,9-trimethyl-13-prop-1-en-2-yl-9-propylhexadec-11-yn-2-imine is sourced from PubChem (CID 123178243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).