7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine

C53H95N — CID 91165905

IUPAC7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine
SMILES[H]/N=C/CCCCCC(CC(C)CCC(C)CC(C)CC=CCC)C1C(C)CCC(C)(CC)CC(C2C(C3CC(C)CC4CC4(C)CCC3C)C23CC3)C1C
InChIInChI=1S/C53H95N/c1-12-14-17-20-37(3)31-38(4)22-23-39(5)32-44(21-18-15-16-19-30-54)48-42(8)24-26-51(10,13-2)36-47(43(48)9)50-49(53(50)28-29-53)46-34-40(6)33-45-35-52(45,11)27-25-41(46)7/h14,17,30,37-50,54H,12-13,15-16,18-29,31-36H2,1-11H3/b17-14?,54-30+
InChIKeyXAEMQMHDJKBGPQ-NWHBNMMESA-N
MW746.35 g/mol
LogP16.65
Rot. Bonds20

About 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine

7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine (PubChem CID 91165905) has the molecular formula C53H95N and a molecular weight of 746.35 g/mol. Its IUPAC name is 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine.

Molecular Properties

Compound Name7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine
PubChem CID91165905
Molecular FormulaC53H95N
Molecular Weight746.35 g/mol
Exact Mass745.75
IUPAC Name7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine
SMILES[H]/N=C/CCCCCC(CC(C)CCC(C)CC(C)CC=CCC)C1C(C)CCC(C)(CC)CC(C2C(C3CC(C)CC4CC4(C)CCC3C)C23CC3)C1C
InChIInChI=1S/C53H95N/c1-12-14-17-20-37(3)31-38(4)22-23-39(5)32-44(21-18-15-16-19-30-54)48-42(8)24-26-51(10,13-2)36-47(43(48)9)50-49(53(50)28-29-53)46-34-40(6)33-45-35-52(45,11)27-25-41(46)7/h14,17,30,37-50,54H,12-13,15-16,18-29,31-36H2,1-11H3/b17-14?,54-30+
InChIKeyXAEMQMHDJKBGPQ-NWHBNMMESA-N
XLogP16.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.35
LogP ≤ 516.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine with MolForge

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Related Compounds

[1,4,8-Trimethyl-6-(1-methyl-2-propylcycloprop-2-en-1-yl)-2-bicyclo[7.1.0]dec-8-enyl]methanimine
CID 123245329

Frequently Asked Questions

What is the IUPAC name of 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine?
The IUPAC name of 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine (CID 91165905) is 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine.
What is the SMILES notation for 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine?
The canonical SMILES for 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine is [H]/N=C/CCCCCC(CC(C)CCC(C)CC(C)CC=CCC)C1C(C)CCC(C)(CC)CC(C2C(C3CC(C)CC4CC4(C)CCC3C)C23CC3)C1C.
What is the InChIKey of 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine?
The InChIKey is XAEMQMHDJKBGPQ-NWHBNMMESA-N. The full InChI is InChI=1S/C53H95N/c1-12-14-17-20-37(3)31-38(4)22-23-39(5)32-44(21-18-15-16-19-30-54)48-42(8)24-26-51(10,13-2)36-47(43(48)9)50-49(53(50)28-29-53)46-34-40(6)33-45-35-52(45,11)27-25-41(46)7/h14,17,30,37-50,54H,12-13,15-16,18-29,31-36H2,1-11H3/b17-14?,54-30+.
What are the key properties of 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine?
7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine has a molecular weight of 746.35 g/mol, XLogP of 16.65, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-ethyl-2,5,8-trimethyl-3-[1-(1,4,7-trimethyl-5-bicyclo[7.1.0]decanyl)spiro[2.2]pentan-2-yl]cyclooctyl]-9,12,14-trimethylnonadec-16-en-1-imine is sourced from PubChem (CID 91165905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).