11,11-diethyl-2-pentyl-1-azacyclododec-12-ene

C20H39N — CID 70506650

IUPAC11,11-diethyl-2-pentyl-1-azacyclododec-12-ene
SMILESCCCCCC1CCCCCCCCC(CC)(CC)/C=N/1
InChIInChI=1S/C20H39N/c1-4-7-12-15-19-16-13-10-8-9-11-14-17-20(5-2,6-3)18-21-19/h18-19H,4-17H2,1-3H3/b21-18+
InChIKeyBXILVJQOHUJGKW-DYTRJAOYSA-N
MW293.54 g/mol
LogP6.95
Rot. Bonds6

About 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene

11,11-diethyl-2-pentyl-1-azacyclododec-12-ene (PubChem CID 70506650) has the molecular formula C20H39N and a molecular weight of 293.54 g/mol. Its IUPAC name is 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene.

Molecular Properties

Compound Name11,11-diethyl-2-pentyl-1-azacyclododec-12-ene
PubChem CID70506650
Molecular FormulaC20H39N
Molecular Weight293.54 g/mol
Exact Mass293.31
IUPAC Name11,11-diethyl-2-pentyl-1-azacyclododec-12-ene
SMILESCCCCCC1CCCCCCCCC(CC)(CC)/C=N/1
InChIInChI=1S/C20H39N/c1-4-7-12-15-19-16-13-10-8-9-11-14-17-20(5-2,6-3)18-21-19/h18-19H,4-17H2,1-3H3/b21-18+
InChIKeyBXILVJQOHUJGKW-DYTRJAOYSA-N
XLogP6.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.54
LogP ≤ 56.95
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

tetradecylcycloundecane
CID 169026040
docosylcyclohexane
CID 521991
octylcyclotetradecane
CID 175261841
tetradecylcyclododecane
CID 169026037
azane;heptylcyclohexane
CID 121434222
2-heptyl-1,1-dimethylcycloundecane
CID 174977900
heptylcyclohexane;propan-2-one
CID 143570854
3-pentyl-3,4,5,6-tetrahydropyridazine
CID 70450155
ethene;pentylcyclopentane
CID 145442606
4-octylspiro[4.5]decane
CID 139968258
(3R)-3-ethyl-2-azaspiro[5.5]undec-1-ene
CID 101038175
1,1-dimethoxy-2-octylcyclododecane
CID 134883102

Frequently Asked Questions

What is the IUPAC name of 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene?
The IUPAC name of 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene (CID 70506650) is 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene.
What is the SMILES notation for 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene?
The canonical SMILES for 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene is CCCCCC1CCCCCCCCC(CC)(CC)/C=N/1.
What is the InChIKey of 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene?
The InChIKey is BXILVJQOHUJGKW-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H39N/c1-4-7-12-15-19-16-13-10-8-9-11-14-17-20(5-2,6-3)18-21-19/h18-19H,4-17H2,1-3H3/b21-18+.
What are the key properties of 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene?
11,11-diethyl-2-pentyl-1-azacyclododec-12-ene has a molecular weight of 293.54 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-diethyl-2-pentyl-1-azacyclododec-12-ene is sourced from PubChem (CID 70506650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).