(3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine

C23H31NO — CID 145346171

IUPAC(3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine
SMILESC=C/C=C(C=C)\C=C/CCN(CCOC)CC1=CC=C(C=C)C=CC1
InChIInChI=1S/C23H31NO/c1-5-11-21(6-2)12-8-9-17-24(18-19-25-4)20-23-14-10-13-22(7-3)15-16-23/h5-8,10-13,15-16H,1-3,9,14,17-20H2,4H3/b12-8-,21-11-
InChIKeyCITHFPOPQJQBLT-JPJQNZTRSA-N
MW337.51 g/mol
LogP5.18
Rot. Bonds12

About (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine

(3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine (PubChem CID 145346171) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine.

Molecular Properties

Compound Name(3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine
PubChem CID145346171
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name(3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine
SMILESC=C/C=C(C=C)\C=C/CCN(CCOC)CC1=CC=C(C=C)C=CC1
InChIInChI=1S/C23H31NO/c1-5-11-21(6-2)12-8-9-17-24(18-19-25-4)20-23-14-10-13-22(7-3)15-16-23/h5-8,10-13,15-16H,1-3,9,14,17-20H2,4H3/b12-8-,21-11-
InChIKeyCITHFPOPQJQBLT-JPJQNZTRSA-N
XLogP5.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine with MolForge

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Related Compounds

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4-(2-Ethylidenepent-3-enyl)morpholine
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4-[(2,3-Diethylcyclohepta-1,3-dien-1-yl)methyl]morpholine
CID 90985432
N-ethyl-2-methoxy-N-[[1-(4-methylhepta-1,3-dienyl)cyclopropyl]methyl]ethanamine
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CID 123397948
1-(2-Methoxyethyl)-4-methyl-2,3,6,7-tetrahydroazepine
CID 123448577
N-ethyl-N-(2-methoxyethyl)-2,2,6-trimethylhepta-3,5-dien-1-amine
CID 123666535
N-[(6-bromocyclohepta-1,4,6-trien-1-yl)methyl]-N-ethyl-2-methoxyethanamine
CID 123718246
2-ethenyl-N,N-bis(2-methoxyethyl)-4-methylhex-2-en-1-amine
CID 123912502
N-(2-ethoxyethyl)-2-ethylidene-N-methylpent-3-en-1-amine
CID 123938505
N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-methoxyethanamine
CID 130196547

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine?
The IUPAC name of (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine (CID 145346171) is (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine.
What is the SMILES notation for (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine?
The canonical SMILES for (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine is C=C/C=C(C=C)\C=C/CCN(CCOC)CC1=CC=C(C=C)C=CC1.
What is the InChIKey of (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine?
The InChIKey is CITHFPOPQJQBLT-JPJQNZTRSA-N. The full InChI is InChI=1S/C23H31NO/c1-5-11-21(6-2)12-8-9-17-24(18-19-25-4)20-23-14-10-13-22(7-3)15-16-23/h5-8,10-13,15-16H,1-3,9,14,17-20H2,4H3/b12-8-,21-11-.
What are the key properties of (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine?
(3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine has a molecular weight of 337.51 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-ethenyl-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-N-(2-methoxyethyl)octa-3,5,7-trien-1-amine is sourced from PubChem (CID 145346171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).