(3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine

C28H41NO — CID 134268318

IUPAC(3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine
SMILESC=C(/C=C\C(C)=C(\C)C1=CC=C(C)C=CC1)N(C)CC(C)/C(=C\C=C/CC)OCC
InChIInChI=1S/C28H41NO/c1-9-11-12-16-28(30-10-2)24(5)21-29(8)25(6)19-18-23(4)26(7)27-15-13-14-22(3)17-20-27/h11-14,16-20,24H,6,9-10,15,21H2,1-5,7-8H3/b12-11-,19-18-,26-23-,28-16+
InChIKeyDBEUYAKPKNRVHO-UIFZBQBTSA-N
MW407.64 g/mol
LogP7.68
Rot. Bonds11

About (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine

(3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine (PubChem CID 134268318) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine.

Molecular Properties

Compound Name(3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine
PubChem CID134268318
Molecular FormulaC28H41NO
Molecular Weight407.64 g/mol
Exact Mass407.32
IUPAC Name(3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine
SMILESC=C(/C=C\C(C)=C(\C)C1=CC=C(C)C=CC1)N(C)CC(C)/C(=C\C=C/CC)OCC
InChIInChI=1S/C28H41NO/c1-9-11-12-16-28(30-10-2)24(5)21-29(8)25(6)19-18-23(4)26(7)27-15-13-14-22(3)17-20-27/h11-14,16-20,24H,6,9-10,15,21H2,1-5,7-8H3/b12-11-,19-18-,26-23-,28-16+
InChIKeyDBEUYAKPKNRVHO-UIFZBQBTSA-N
XLogP7.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine?
The IUPAC name of (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine (CID 134268318) is (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine.
What is the SMILES notation for (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine?
The canonical SMILES for (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine is C=C(/C=C\C(C)=C(\C)C1=CC=C(C)C=CC1)N(C)CC(C)/C(=C\C=C/CC)OCC.
What is the InChIKey of (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine?
The InChIKey is DBEUYAKPKNRVHO-UIFZBQBTSA-N. The full InChI is InChI=1S/C28H41NO/c1-9-11-12-16-28(30-10-2)24(5)21-29(8)25(6)19-18-23(4)26(7)27-15-13-14-22(3)17-20-27/h11-14,16-20,24H,6,9-10,15,21H2,1-5,7-8H3/b12-11-,19-18-,26-23-,28-16+.
What are the key properties of (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine?
(3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine has a molecular weight of 407.64 g/mol, XLogP of 7.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethoxy-N,2-dimethyl-N-[(3Z,5Z)-5-methyl-6-(4-methylcyclohepta-1,3,5-trien-1-yl)hepta-1,3,5-trien-2-yl]octa-3,5-dien-1-amine is sourced from PubChem (CID 134268318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).