3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine

C37H61FN2 — CID 134187748

IUPAC3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine
SMILESC=C/C=C(\C=C(/C)CCCCC)CC(=C)/C(=C\C(F)=C(/C)NC(C)C(NC(=C)CC(C)(C)C)C(C)CC)C(=C)C
InChIInChI=1S/C37H61FN2/c1-15-18-19-21-27(6)22-33(20-16-2)23-29(8)34(26(4)5)24-35(38)31(10)40-32(11)36(28(7)17-3)39-30(9)25-37(12,13)14/h16,20,22,24,28,32,36,39-40H,2,4,8-9,15,17-19,21,23,25H2,1,3,5-7,10-14H3/b27-22+,33-20+,34-24-,35-31-
InChIKeyOAASEITYNKQEBB-ZSCJJQMWSA-N
MW552.91 g/mol
LogP11.21
Rot. Bonds19

About 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine

3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine (PubChem CID 134187748) has the molecular formula C37H61FN2 and a molecular weight of 552.91 g/mol. Its IUPAC name is 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine.

Molecular Properties

Compound Name3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine
PubChem CID134187748
Molecular FormulaC37H61FN2
Molecular Weight552.91 g/mol
Exact Mass552.48
IUPAC Name3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine
SMILESC=C/C=C(\C=C(/C)CCCCC)CC(=C)/C(=C\C(F)=C(/C)NC(C)C(NC(=C)CC(C)(C)C)C(C)CC)C(=C)C
InChIInChI=1S/C37H61FN2/c1-15-18-19-21-27(6)22-33(20-16-2)23-29(8)34(26(4)5)24-35(38)31(10)40-32(11)36(28(7)17-3)39-30(9)25-37(12,13)14/h16,20,22,24,28,32,36,39-40H,2,4,8-9,15,17-19,21,23,25H2,1,3,5-7,10-14H3/b27-22+,33-20+,34-24-,35-31-
InChIKeyOAASEITYNKQEBB-ZSCJJQMWSA-N
XLogP11.21
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.91
LogP ≤ 511.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine?
The IUPAC name of 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine (CID 134187748) is 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine.
What is the SMILES notation for 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine?
The canonical SMILES for 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine is C=C/C=C(\C=C(/C)CCCCC)CC(=C)/C(=C\C(F)=C(/C)NC(C)C(NC(=C)CC(C)(C)C)C(C)CC)C(=C)C.
What is the InChIKey of 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine?
The InChIKey is OAASEITYNKQEBB-ZSCJJQMWSA-N. The full InChI is InChI=1S/C37H61FN2/c1-15-18-19-21-27(6)22-33(20-16-2)23-29(8)34(26(4)5)24-35(38)31(10)40-32(11)36(28(7)17-3)39-30(9)25-37(12,13)14/h16,20,22,24,28,32,36,39-40H,2,4,8-9,15,17-19,21,23,25H2,1,3,5-7,10-14H3/b27-22+,33-20+,34-24-,35-31-.
What are the key properties of 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine?
3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine has a molecular weight of 552.91 g/mol, XLogP of 11.21, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4,4-dimethylpent-1-en-2-yl)-2-N-[(2Z,4Z,8Z,9E)-3-fluoro-10-methyl-6-methylidene-5-prop-1-en-2-yl-8-prop-2-enylidenepentadeca-2,4,9-trien-2-yl]-4-methylhexane-2,3-diamine is sourced from PubChem (CID 134187748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).