4-octadecoxycyclohepta-2,4-dien-1-amine

C25H47NO — CID 142260201

IUPAC4-octadecoxycyclohepta-2,4-dien-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1
InChIInChI=1S/C25H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-25-20-18-19-24(26)21-22-25/h20-22,24H,2-19,23,26H2,1H3
InChIKeyQKPAEYFDQLJEBI-UHFFFAOYSA-N
MW377.66 g/mol
LogP7.83
Rot. Bonds18

About 4-octadecoxycyclohepta-2,4-dien-1-amine

4-octadecoxycyclohepta-2,4-dien-1-amine (PubChem CID 142260201) has the molecular formula C25H47NO and a molecular weight of 377.66 g/mol. Its IUPAC name is 4-octadecoxycyclohepta-2,4-dien-1-amine.

Molecular Properties

Compound Name4-octadecoxycyclohepta-2,4-dien-1-amine
PubChem CID142260201
Molecular FormulaC25H47NO
Molecular Weight377.66 g/mol
Exact Mass377.37
IUPAC Name4-octadecoxycyclohepta-2,4-dien-1-amine
SMILESCCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1
InChIInChI=1S/C25H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-25-20-18-19-24(26)21-22-25/h20-22,24H,2-19,23,26H2,1H3
InChIKeyQKPAEYFDQLJEBI-UHFFFAOYSA-N
XLogP7.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.66
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexa-1,5-dien-1-yloxy-4-fluorodec-9-en-3-amine
CID 173228220
Azane;ethane;ethene;4-octadecoxycyclohepta-2,4-dien-1-amine
CID 142260200
Azane;ethane;4-octadecoxycyclohexa-2,4-dien-1-amine;propane
CID 142260208
Ethane;4-octadecoxycyclohepta-2,4-dien-1-amine
CID 142260219
Ethane;4-octadecoxycyclohepta-2,4-dien-1-amine;propane;uranium
CID 142260235
azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
CID 142260239
8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine;ethane;propane
CID 142984394
4-Octadecoxycyclohexa-2,4-dien-1-amine
CID 142260209
N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
CID 142260240
8-[(3E,5Z)-7-(cyclohepta-1,3,6-trien-1-ylmethoxy)hepta-1,3,5-trien-4-yl]oxyoctan-1-amine
CID 142984395
9-[(E)-non-2-enoxy]dec-9-en-1-amine
CID 162361214

Frequently Asked Questions

What is the IUPAC name of 4-octadecoxycyclohepta-2,4-dien-1-amine?
The IUPAC name of 4-octadecoxycyclohepta-2,4-dien-1-amine (CID 142260201) is 4-octadecoxycyclohepta-2,4-dien-1-amine.
What is the SMILES notation for 4-octadecoxycyclohepta-2,4-dien-1-amine?
The canonical SMILES for 4-octadecoxycyclohepta-2,4-dien-1-amine is CCCCCCCCCCCCCCCCCCOC1=CCCC(N)C=C1.
What is the InChIKey of 4-octadecoxycyclohepta-2,4-dien-1-amine?
The InChIKey is QKPAEYFDQLJEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-25-20-18-19-24(26)21-22-25/h20-22,24H,2-19,23,26H2,1H3.
What are the key properties of 4-octadecoxycyclohepta-2,4-dien-1-amine?
4-octadecoxycyclohepta-2,4-dien-1-amine has a molecular weight of 377.66 g/mol, XLogP of 7.83, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octadecoxycyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 142260201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).