(2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine

C19H25N — CID 170285804

IUPAC(2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
SMILES[H]/N=C/C=C(C(=C)C)/C(=C/C=C)CCCC1=CCCC=C1
InChIInChI=1S/C19H25N/c1-4-9-18(19(14-15-20)16(2)3)13-8-12-17-10-6-5-7-11-17/h4,6,9-11,14-15,20H,1-2,5,7-8,12-13H2,3H3/b18-9+,19-14+,20-15+
InChIKeyIWGKRFLPZXTXQN-VTHXPALJSA-N
MW267.42 g/mol
LogP5.70
Rot. Bonds8

About (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine

(2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine (PubChem CID 170285804) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine.

Molecular Properties

Compound Name(2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
PubChem CID170285804
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name(2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
SMILES[H]/N=C/C=C(C(=C)C)/C(=C/C=C)CCCC1=CCCC=C1
InChIInChI=1S/C19H25N/c1-4-9-18(19(14-15-20)16(2)3)13-8-12-17-10-6-5-7-11-17/h4,6,9-11,14-15,20H,1-2,5,7-8,12-13H2,3H3/b18-9+,19-14+,20-15+
InChIKeyIWGKRFLPZXTXQN-VTHXPALJSA-N
XLogP5.70
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine?
The IUPAC name of (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine (CID 170285804) is (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine.
What is the SMILES notation for (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine?
The canonical SMILES for (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine is [H]/N=C/C=C(C(=C)C)/C(=C/C=C)CCCC1=CCCC=C1.
What is the InChIKey of (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine?
The InChIKey is IWGKRFLPZXTXQN-VTHXPALJSA-N. The full InChI is InChI=1S/C19H25N/c1-4-9-18(19(14-15-20)16(2)3)13-8-12-17-10-6-5-7-11-17/h4,6,9-11,14-15,20H,1-2,5,7-8,12-13H2,3H3/b18-9+,19-14+,20-15+.
What are the key properties of (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine?
(2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine has a molecular weight of 267.42 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(3-cyclohexa-1,5-dien-1-ylpropyl)-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine is sourced from PubChem (CID 170285804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).