(3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine

C31H50N2 — CID 123267723

IUPAC(3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine
SMILES[H]/N=C(\CCCC=C)CCCC=C(C)CCCC/C=C\C(C)=N\CC=C=C(C)CCCC=CC
InChIInChI=1S/C31H50N2/c1-6-8-10-14-20-29(4)23-19-27-33-30(5)24-16-12-11-15-21-28(3)22-17-18-26-31(32)25-13-9-7-2/h6-8,16,19,22,24,32H,2,9-15,17-18,20-21,25-27H2,1,3-5H3/b8-6?,24-16-,28-22?,32-31+,33-30+
InChIKeyRRUXQPKSQMLDAB-SELNSSJISA-N
MW450.76 g/mol
LogP9.90
Rot. Bonds20

About (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine

(3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine (PubChem CID 123267723) has the molecular formula C31H50N2 and a molecular weight of 450.76 g/mol. Its IUPAC name is (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine.

Molecular Properties

Compound Name(3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine
PubChem CID123267723
Molecular FormulaC31H50N2
Molecular Weight450.76 g/mol
Exact Mass450.40
IUPAC Name(3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine
SMILES[H]/N=C(\CCCC=C)CCCC=C(C)CCCC/C=C\C(C)=N\CC=C=C(C)CCCC=CC
InChIInChI=1S/C31H50N2/c1-6-8-10-14-20-29(4)23-19-27-33-30(5)24-16-12-11-15-21-28(3)22-17-18-26-31(32)25-13-9-7-2/h6-8,16,19,22,24,32H,2,9-15,17-18,20-21,25-27H2,1,3-5H3/b8-6?,24-16-,28-22?,32-31+,33-30+
InChIKeyRRUXQPKSQMLDAB-SELNSSJISA-N
XLogP9.90
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.76
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine?
The IUPAC name of (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine (CID 123267723) is (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine.
What is the SMILES notation for (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine?
The canonical SMILES for (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine is [H]/N=C(\CCCC=C)CCCC=C(C)CCCC/C=C\C(C)=N\CC=C=C(C)CCCC=CC.
What is the InChIKey of (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine?
The InChIKey is RRUXQPKSQMLDAB-SELNSSJISA-N. The full InChI is InChI=1S/C31H50N2/c1-6-8-10-14-20-29(4)23-19-27-33-30(5)24-16-12-11-15-21-28(3)22-17-18-26-31(32)25-13-9-7-2/h6-8,16,19,22,24,32H,2,9-15,17-18,20-21,25-27H2,1,3-5H3/b8-6?,24-16-,28-22?,32-31+,33-30+.
What are the key properties of (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine?
(3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine has a molecular weight of 450.76 g/mol, XLogP of 9.90, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-9-methyl-2-N-(4-methyldeca-2,3,8-trienyl)nonadeca-3,9,18-triene-2,14-diimine is sourced from PubChem (CID 123267723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).