(5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine

C19H29N3 — CID 143510031

IUPAC(5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine
SMILESC=CNC(=C)C(NC)C(=C)/C=C\C(=C/C)C(=C\CC)\C=N\C
InChIInChI=1S/C19H29N3/c1-8-11-18(14-20-6)17(9-2)13-12-15(4)19(21-7)16(5)22-10-3/h9-14,19,21-22H,3-5,8H2,1-2,6-7H3/b13-12-,17-9+,18-11+,20-14+
InChIKeyCNVBSGWTUBHBOM-QMWWPDOISA-N
MW299.46 g/mol
LogP3.92
Rot. Bonds10

About (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine

(5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine (PubChem CID 143510031) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine.

Molecular Properties

Compound Name(5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine
PubChem CID143510031
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name(5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine
SMILESC=CNC(=C)C(NC)C(=C)/C=C\C(=C/C)C(=C\CC)\C=N\C
InChIInChI=1S/C19H29N3/c1-8-11-18(14-20-6)17(9-2)13-12-15(4)19(21-7)16(5)22-10-3/h9-14,19,21-22H,3-5,8H2,1-2,6-7H3/b13-12-,17-9+,18-11+,20-14+
InChIKeyCNVBSGWTUBHBOM-QMWWPDOISA-N
XLogP3.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine?
The IUPAC name of (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine (CID 143510031) is (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine.
What is the SMILES notation for (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine?
The canonical SMILES for (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine is C=CNC(=C)C(NC)C(=C)/C=C\C(=C/C)C(=C\CC)\C=N\C.
What is the InChIKey of (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine?
The InChIKey is CNVBSGWTUBHBOM-QMWWPDOISA-N. The full InChI is InChI=1S/C19H29N3/c1-8-11-18(14-20-6)17(9-2)13-12-15(4)19(21-7)16(5)22-10-3/h9-14,19,21-22H,3-5,8H2,1-2,6-7H3/b13-12-,17-9+,18-11+,20-14+.
What are the key properties of (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine?
(5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine has a molecular weight of 299.46 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E,8Z)-2-N-ethenyl-7-ethylidene-3-N-methyl-4-methylidene-8-(methyliminomethyl)undeca-1,5,8-triene-2,3-diamine is sourced from PubChem (CID 143510031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).