heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate

C46H81NO2 — CID 77481367

IUPACheptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
SMILESCCC=CCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)C1CCC(N(C)C)CC1
InChIInChI=1S/C46H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49-46(48)43-39-41-44(42-40-43)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,43-45H,5-6,8,10-12,17-18,23-42H2,1-4H3
InChIKeyTWXSYDJMVUCKIS-UHFFFAOYSA-N
MW680.16 g/mol
LogP14.20
Rot. Bonds32

About heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate

heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate (PubChem CID 77481367) has the molecular formula C46H81NO2 and a molecular weight of 680.16 g/mol. Its IUPAC name is heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameheptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
PubChem CID77481367
Molecular FormulaC46H81NO2
Molecular Weight680.16 g/mol
Exact Mass679.63
IUPAC Nameheptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
SMILESCCC=CCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)C1CCC(N(C)C)CC1
InChIInChI=1S/C46H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49-46(48)43-39-41-44(42-40-43)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,43-45H,5-6,8,10-12,17-18,23-42H2,1-4H3
InChIKeyTWXSYDJMVUCKIS-UHFFFAOYSA-N
XLogP14.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.16
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate with MolForge

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Related Compounds

[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
[(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
CID 134388249
[(4Z,23Z,26Z,29Z)-dotriaconta-1,4,23,26,29-pentaen-14-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
CID 139380967
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid
CID 134725920
7-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxytridecanoic acid
CID 138201478
15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
CID 134741611
8-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyheptadecanoic acid
CID 134762201
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxyicosanoic acid
CID 138268423
6-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxydocosanoic acid
CID 134736535
8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid
CID 134766628

Frequently Asked Questions

What is the IUPAC name of heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate?
The IUPAC name of heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate (CID 77481367) is heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate is CCC=CCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)OC(=O)C1CCC(N(C)C)CC1.
What is the InChIKey of heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate?
The InChIKey is TWXSYDJMVUCKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49-46(48)43-39-41-44(42-40-43)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,43-45H,5-6,8,10-12,17-18,23-42H2,1-4H3.
What are the key properties of heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate?
heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate has a molecular weight of 680.16 g/mol, XLogP of 14.20, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 77481367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).