18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane

C51H99N — CID 167036906

IUPAC18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane
SMILESC=C1CCCCCCCCCC(CCC)C(CC)CCCCCC(CCCCCCCC)CCC(=C)CCCCCCCN(CCC)CCCCC1
InChIInChI=1S/C51H99N/c1-7-11-12-13-20-28-38-49-39-29-23-31-40-50(10-4)51(34-8-2)41-30-21-16-14-15-18-25-35-47(5)36-27-24-33-46-52(44-9-3)45-32-22-17-19-26-37-48(6)42-43-49/h49-51H,5-46H2,1-4H3
InChIKeyFWACQJNAQHSZMN-UHFFFAOYSA-N
MW726.36 g/mol
LogP17.78
Rot. Bonds12

About 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane

18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane (PubChem CID 167036906) has the molecular formula C51H99N and a molecular weight of 726.36 g/mol. Its IUPAC name is 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane.

Molecular Properties

Compound Name18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane
PubChem CID167036906
Molecular FormulaC51H99N
Molecular Weight726.36 g/mol
Exact Mass725.78
IUPAC Name18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane
SMILESC=C1CCCCCCCCCC(CCC)C(CC)CCCCCC(CCCCCCCC)CCC(=C)CCCCCCCN(CCC)CCCCC1
InChIInChI=1S/C51H99N/c1-7-11-12-13-20-28-38-49-39-29-23-31-40-50(10-4)51(34-8-2)41-30-21-16-14-15-18-25-35-47(5)36-27-24-33-46-52(44-9-3)45-32-22-17-19-26-37-48(6)42-43-49/h49-51H,5-46H2,1-4H3
InChIKeyFWACQJNAQHSZMN-UHFFFAOYSA-N
XLogP17.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.36
LogP ≤ 517.78
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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Related Compounds

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CID 145405414
1-(2-Fluoro-7-methyl-2-propyloct-7-enyl)-4-propan-2-ylpiperidine
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2,3-Dihydro-2-azasqualene
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N,N-dibutyl-3-[(1R)-4-methylcyclohex-3-en-1-yl]butan-1-amine
CID 135070130
3-[3-(3-fluoro-3-methylcyclobutyl)propyl]-5-prop-1-en-2-yl-N,N-dipropyloctan-1-amine
CID 156741354
N,N,2,5-tetraethylhept-6-en-1-amine
CID 170847767
N,N-diethyl-6-methylnon-8-en-1-amine
CID 170848095
N,N,6-triethyloct-7-en-1-amine
CID 170848098
N,N-dimethyl-N-[(2-methylenecyclooctyl)methyl]amine
CID 12431596
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Frequently Asked Questions

What is the IUPAC name of 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane?
The IUPAC name of 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane (CID 167036906) is 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane.
What is the SMILES notation for 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane?
The canonical SMILES for 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane is C=C1CCCCCCCCCC(CCC)C(CC)CCCCCC(CCCCCCCC)CCC(=C)CCCCCCCN(CCC)CCCCC1.
What is the InChIKey of 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane?
The InChIKey is FWACQJNAQHSZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99N/c1-7-11-12-13-20-28-38-49-39-29-23-31-40-50(10-4)51(34-8-2)41-30-21-16-14-15-18-25-35-47(5)36-27-24-33-46-52(44-9-3)45-32-22-17-19-26-37-48(6)42-43-49/h49-51H,5-46H2,1-4H3.
What are the key properties of 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane?
18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane has a molecular weight of 726.36 g/mol, XLogP of 17.78, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-ethyl-7,27-dimethylidene-24-octyl-1,17-dipropyl-azacyclotetratriacontane is sourced from PubChem (CID 167036906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).