(3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine

C21H36N2 — CID 174033008

IUPAC(3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine
SMILESC=C/C=N/C1CCC(CC(/C=C(\C)CC)=C(/C)C(C)NC)CC1
InChIInChI=1S/C21H36N2/c1-7-13-23-21-11-9-19(10-12-21)15-20(14-16(3)8-2)17(4)18(5)22-6/h7,13-14,18-19,21-22H,1,8-12,15H2,2-6H3/b16-14+,20-17-,23-13+
InChIKeyRFEBTLPIRPABRR-OZALKAOGSA-N
MW316.53 g/mol
LogP5.47
Rot. Bonds8

About (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine

(3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine (PubChem CID 174033008) has the molecular formula C21H36N2 and a molecular weight of 316.53 g/mol. Its IUPAC name is (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine.

Molecular Properties

Compound Name(3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine
PubChem CID174033008
Molecular FormulaC21H36N2
Molecular Weight316.53 g/mol
Exact Mass316.29
IUPAC Name(3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine
SMILESC=C/C=N/C1CCC(CC(/C=C(\C)CC)=C(/C)C(C)NC)CC1
InChIInChI=1S/C21H36N2/c1-7-13-23-21-11-9-19(10-12-21)15-20(14-16(3)8-2)17(4)18(5)22-6/h7,13-14,18-19,21-22H,1,8-12,15H2,2-6H3/b16-14+,20-17-,23-13+
InChIKeyRFEBTLPIRPABRR-OZALKAOGSA-N
XLogP5.47
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine?
The IUPAC name of (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine (CID 174033008) is (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine.
What is the SMILES notation for (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine?
The canonical SMILES for (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine is C=C/C=N/C1CCC(CC(/C=C(\C)CC)=C(/C)C(C)NC)CC1.
What is the InChIKey of (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine?
The InChIKey is RFEBTLPIRPABRR-OZALKAOGSA-N. The full InChI is InChI=1S/C21H36N2/c1-7-13-23-21-11-9-19(10-12-21)15-20(14-16(3)8-2)17(4)18(5)22-6/h7,13-14,18-19,21-22H,1,8-12,15H2,2-6H3/b16-14+,20-17-,23-13+.
What are the key properties of (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine?
(3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine has a molecular weight of 316.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N,3,6-trimethyl-4-[[4-(prop-2-enylideneamino)cyclohexyl]methyl]octa-3,5-dien-2-amine is sourced from PubChem (CID 174033008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).