8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide

C29H56N4O2 — CID 22964427

IUPAC8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide
SMILESCCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCNCCNC)CC(C(C)=O)C1
InChIInChI=1S/C29H56N4O2/c1-4-5-6-10-13-26-22-27(24-28(23-26)25(2)34)14-11-8-7-9-12-15-29(35)33(20-16-30)21-19-32-18-17-31-3/h22,26,28,31-32H,4-21,23-24,30H2,1-3H3
InChIKeySRQUXOPVBXYMQC-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.83
Rot. Bonds22

About 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide

8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide (PubChem CID 22964427) has the molecular formula C29H56N4O2 and a molecular weight of 492.79 g/mol. Its IUPAC name is 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide.

Molecular Properties

Compound Name8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide
PubChem CID22964427
Molecular FormulaC29H56N4O2
Molecular Weight492.79 g/mol
Exact Mass492.44
IUPAC Name8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide
SMILESCCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCNCCNC)CC(C(C)=O)C1
InChIInChI=1S/C29H56N4O2/c1-4-5-6-10-13-26-22-27(24-28(23-26)25(2)34)14-11-8-7-9-12-15-29(35)33(20-16-30)21-19-32-18-17-31-3/h22,26,28,31-32H,4-21,23-24,30H2,1-3H3
InChIKeySRQUXOPVBXYMQC-UHFFFAOYSA-N
XLogP4.83
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide?
The IUPAC name of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide (CID 22964427) is 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide.
What is the SMILES notation for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide?
The canonical SMILES for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide is CCCCCCC1C=C(CCCCCCCC(=O)N(CCN)CCNCCNC)CC(C(C)=O)C1.
What is the InChIKey of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide?
The InChIKey is SRQUXOPVBXYMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N4O2/c1-4-5-6-10-13-26-22-27(24-28(23-26)25(2)34)14-11-8-7-9-12-15-29(35)33(20-16-30)21-19-32-18-17-31-3/h22,26,28,31-32H,4-21,23-24,30H2,1-3H3.
What are the key properties of 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide?
8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide has a molecular weight of 492.79 g/mol, XLogP of 4.83, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-acetyl-3-hexylcyclohexen-1-yl)-N-(2-aminoethyl)-N-[2-[2-(methylamino)ethylamino]ethyl]octanamide is sourced from PubChem (CID 22964427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).