(2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine

C21H35N — CID 143683516

IUPAC(2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine
SMILESC/C=C(C)\C=C(/C#CCCC(NC)/C(C)=C/C)CC(C)CC
InChIInChI=1S/C21H35N/c1-8-17(4)15-20(16-18(5)9-2)13-11-12-14-21(22-7)19(6)10-3/h8,10,15,18,21-22H,9,12,14,16H2,1-7H3/b17-8-,19-10+,20-15+
InChIKeyWMZGBZSANYFVOP-IWXVQACASA-N
MW301.52 g/mol
LogP5.65
Rot. Bonds8

About (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine

(2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine (PubChem CID 143683516) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine.

Molecular Properties

Compound Name(2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine
PubChem CID143683516
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name(2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine
SMILESC/C=C(C)\C=C(/C#CCCC(NC)/C(C)=C/C)CC(C)CC
InChIInChI=1S/C21H35N/c1-8-17(4)15-20(16-18(5)9-2)13-11-12-14-21(22-7)19(6)10-3/h8,10,15,18,21-22H,9,12,14,16H2,1-7H3/b17-8-,19-10+,20-15+
InChIKeyWMZGBZSANYFVOP-IWXVQACASA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine?
The IUPAC name of (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine (CID 143683516) is (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine.
What is the SMILES notation for (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine?
The canonical SMILES for (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine is C/C=C(C)\C=C(/C#CCCC(NC)/C(C)=C/C)CC(C)CC.
What is the InChIKey of (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine?
The InChIKey is WMZGBZSANYFVOP-IWXVQACASA-N. The full InChI is InChI=1S/C21H35N/c1-8-17(4)15-20(16-18(5)9-2)13-11-12-14-21(22-7)19(6)10-3/h8,10,15,18,21-22H,9,12,14,16H2,1-7H3/b17-8-,19-10+,20-15+.
What are the key properties of (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine?
(2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine has a molecular weight of 301.52 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine is sourced from PubChem (CID 143683516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).