5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide

C29H54N2O6 — CID 57356745

IUPAC5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)N(CCO)CCO)CC1C(=O)N(CCO)CCO
InChIInChI=1S/C29H54N2O6/c1-2-3-4-9-12-26-15-14-25(24-27(26)29(37)31(18-22-34)19-23-35)11-8-6-5-7-10-13-28(36)30(16-20-32)17-21-33/h14-15,25-27,32-35H,2-13,16-24H2,1H3
InChIKeyFAWNXBJWLYWEAG-UHFFFAOYSA-N
MW526.76 g/mol
LogP3.12
Rot. Bonds22

About 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide

5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 57356745) has the molecular formula C29H54N2O6 and a molecular weight of 526.76 g/mol. Its IUPAC name is 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
PubChem CID57356745
Molecular FormulaC29H54N2O6
Molecular Weight526.76 g/mol
Exact Mass526.40
IUPAC Name5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCC1C=CC(CCCCCCCC(=O)N(CCO)CCO)CC1C(=O)N(CCO)CCO
InChIInChI=1S/C29H54N2O6/c1-2-3-4-9-12-26-15-14-25(24-27(26)29(37)31(18-22-34)19-23-35)11-8-6-5-7-10-13-28(36)30(16-20-32)17-21-33/h14-15,25-27,32-35H,2-13,16-24H2,1H3
InChIKeyFAWNXBJWLYWEAG-UHFFFAOYSA-N
XLogP3.12
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.76
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide with MolForge

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Related Compounds

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CID 5371728
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CID 42017
(9E,12E)-N,N-bis(2-hydroxyethyl)octadeca-9,12-dienamide
CID 6366410
N-(2-Hydroxyethyl)-N-methyloleamide
CID 71719909
2,5-Pyrrolidinedione, 1-(2-hydroxyethyl)-3-(tetradecen-1-yl)-
CID 6436612
2-[(1S,4S,6S)-4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
CID 38029925
N,N-Bis(2-hydroxyethyl)octadec-9-enamide
CID 7164
(E)-N,N-bis(2-hydroxyethyl)octadec-9-enamide
CID 6366408
9,12,15-Octadecatrienamide, N,N-bis(2-hydroxyethyl)-, (9Z,12Z,15Z)-
CID 6437408
N,N-bis(2-hydroxyethyl)octadeca-9,12,15-trienamide
CID 108845
N-(2-hydroxyethyl)-2-methyloctadec-9-enamide
CID 77985910

Frequently Asked Questions

What is the IUPAC name of 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide (CID 57356745) is 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide is CCCCCCC1C=CC(CCCCCCCC(=O)N(CCO)CCO)CC1C(=O)N(CCO)CCO.
What is the InChIKey of 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is FAWNXBJWLYWEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O6/c1-2-3-4-9-12-26-15-14-25(24-27(26)29(37)31(18-22-34)19-23-35)11-8-6-5-7-10-13-28(36)30(16-20-32)17-21-33/h14-15,25-27,32-35H,2-13,16-24H2,1H3.
What are the key properties of 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide?
5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 526.76 g/mol, XLogP of 3.12, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[bis(2-hydroxyethyl)amino]-8-oxooctyl]-2-hexyl-N,N-bis(2-hydroxyethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 57356745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).