2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine

C30H57N — CID 123252126

IUPAC2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine
SMILESCCCCCC1CCCC2(C)CC(CC)C2CC=C1CCCCC(C)(CC)CN(C)C
InChIInChI=1S/C30H57N/c1-8-11-12-16-26-18-15-22-30(5)23-25(9-2)28(30)20-19-27(26)17-13-14-21-29(4,10-3)24-31(6)7/h19,25-26,28H,8-18,20-24H2,1-7H3
InChIKeyGJNJXGODPJKYEO-UHFFFAOYSA-N
MW431.79 g/mol
LogP9.27
Rot. Bonds13

About 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine

2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine (PubChem CID 123252126) has the molecular formula C30H57N and a molecular weight of 431.79 g/mol. Its IUPAC name is 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine.

Molecular Properties

Compound Name2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine
PubChem CID123252126
Molecular FormulaC30H57N
Molecular Weight431.79 g/mol
Exact Mass431.45
IUPAC Name2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine
SMILESCCCCCC1CCCC2(C)CC(CC)C2CC=C1CCCCC(C)(CC)CN(C)C
InChIInChI=1S/C30H57N/c1-8-11-12-16-26-18-15-22-30(5)23-25(9-2)28(30)20-19-27(26)17-13-14-21-29(4,10-3)24-31(6)7/h19,25-26,28H,8-18,20-24H2,1-7H3
InChIKeyGJNJXGODPJKYEO-UHFFFAOYSA-N
XLogP9.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.79
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine?
The IUPAC name of 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine (CID 123252126) is 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine.
What is the SMILES notation for 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine?
The canonical SMILES for 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine is CCCCCC1CCCC2(C)CC(CC)C2CC=C1CCCCC(C)(CC)CN(C)C.
What is the InChIKey of 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine?
The InChIKey is GJNJXGODPJKYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N/c1-8-11-12-16-26-18-15-22-30(5)23-25(9-2)28(30)20-19-27(26)17-13-14-21-29(4,10-3)24-31(6)7/h19,25-26,28H,8-18,20-24H2,1-7H3.
What are the key properties of 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine?
2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine has a molecular weight of 431.79 g/mol, XLogP of 9.27, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(11-ethyl-9-methyl-5-pentyl-4-bicyclo[7.2.0]undec-3-enyl)-N,N,2-trimethylhexan-1-amine is sourced from PubChem (CID 123252126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).