(2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine

C22H35N3 — CID 88866590

IUPAC(2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine
SMILESC=CC(=C\CC)/C(NC(CC)C/C=C\C)=C(\N)C(N)C1=CC=CCC1
InChIInChI=1S/C22H35N3/c1-5-9-16-19(8-4)25-22(17(7-3)13-6-2)21(24)20(23)18-14-11-10-12-15-18/h5,7,9-11,13-14,19-20,25H,3,6,8,12,15-16,23-24H2,1-2,4H3/b9-5-,17-13+,22-21+
InChIKeyNUIHGHSLMLFSMQ-VWZOUPMESA-N
MW341.54 g/mol
LogP4.62
Rot. Bonds10

About (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine

(2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine (PubChem CID 88866590) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine.

Molecular Properties

Compound Name(2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine
PubChem CID88866590
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name(2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine
SMILESC=CC(=C\CC)/C(NC(CC)C/C=C\C)=C(\N)C(N)C1=CC=CCC1
InChIInChI=1S/C22H35N3/c1-5-9-16-19(8-4)25-22(17(7-3)13-6-2)21(24)20(23)18-14-11-10-12-15-18/h5,7,9-11,13-14,19-20,25H,3,6,8,12,15-16,23-24H2,1-2,4H3/b9-5-,17-13+,22-21+
InChIKeyNUIHGHSLMLFSMQ-VWZOUPMESA-N
XLogP4.62
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.54
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine?
The IUPAC name of (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine (CID 88866590) is (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine.
What is the SMILES notation for (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine?
The canonical SMILES for (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine is C=CC(=C\CC)/C(NC(CC)C/C=C\C)=C(\N)C(N)C1=CC=CCC1.
What is the InChIKey of (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine?
The InChIKey is NUIHGHSLMLFSMQ-VWZOUPMESA-N. The full InChI is InChI=1S/C22H35N3/c1-5-9-16-19(8-4)25-22(17(7-3)13-6-2)21(24)20(23)18-14-11-10-12-15-18/h5,7,9-11,13-14,19-20,25H,3,6,8,12,15-16,23-24H2,1-2,4H3/b9-5-,17-13+,22-21+.
What are the key properties of (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine?
(2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine has a molecular weight of 341.54 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-cyclohexa-1,3-dien-1-yl-4-ethenyl-3-N-[(Z)-hept-5-en-3-yl]hepta-2,4-diene-1,2,3-triamine is sourced from PubChem (CID 88866590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).