2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane

C38H73N — CID 138663198

IUPAC2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane
SMILESCCCCCCCCC1CCCC(CCCC)C(CCCC2CCCC3CCCCCCCC3CCC2)N1C
InChIInChI=1S/C38H73N/c1-4-6-8-9-13-16-30-37-31-20-29-36(24-7-5-2)38(39(37)3)32-19-23-33-21-17-27-34-25-14-11-10-12-15-26-35(34)28-18-22-33/h33-38H,4-32H2,1-3H3
InChIKeyUZYINEJEYQNALV-UHFFFAOYSA-N
MW544.01 g/mol
LogP12.51
Rot. Bonds14

About 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane

2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane (PubChem CID 138663198) has the molecular formula C38H73N and a molecular weight of 544.01 g/mol. Its IUPAC name is 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane.

Molecular Properties

Compound Name2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane
PubChem CID138663198
Molecular FormulaC38H73N
Molecular Weight544.01 g/mol
Exact Mass543.57
IUPAC Name2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane
SMILESCCCCCCCCC1CCCC(CCCC)C(CCCC2CCCC3CCCCCCCC3CCC2)N1C
InChIInChI=1S/C38H73N/c1-4-6-8-9-13-16-30-37-31-20-29-36(24-7-5-2)38(39(37)3)32-19-23-33-21-17-27-34-25-14-11-10-12-15-26-35(34)28-18-22-33/h33-38H,4-32H2,1-3H3
InChIKeyUZYINEJEYQNALV-UHFFFAOYSA-N
XLogP12.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.01
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-cyclohexylcyclopentadecane
CID 58552501
1-cyclohexyl-4-nonylcyclohexane
CID 56627592
tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
azane;heptylcyclohexane
CID 121434222
1-butyl-5-(3-ethylcyclohexyl)cyclopentadecane
CID 58552665
1-butyl-4-(4-cyclopentylcyclohexyl)cyclohexane
CID 146793992
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-heptyl-2-pentylcyclopentane
CID 102061725
1-octyl-2-pentylcyclopentane
CID 170668279

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane?
The IUPAC name of 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane (CID 138663198) is 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane.
What is the SMILES notation for 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane?
The canonical SMILES for 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane is CCCCCCCCC1CCCC(CCCC)C(CCCC2CCCC3CCCCCCCC3CCC2)N1C.
What is the InChIKey of 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane?
The InChIKey is UZYINEJEYQNALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H73N/c1-4-6-8-9-13-16-30-37-31-20-29-36(24-7-5-2)38(39(37)3)32-19-23-33-21-17-27-34-25-14-11-10-12-15-26-35(34)28-18-22-33/h33-38H,4-32H2,1-3H3.
What are the key properties of 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane?
2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane has a molecular weight of 544.01 g/mol, XLogP of 12.51, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bicyclo[7.7.0]hexadecanyl)propyl]-3-butyl-1-methyl-7-octylazepane is sourced from PubChem (CID 138663198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).