4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine

C25H48N2O — CID 154255441

IUPAC4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCNC1=CCC(N)(OC)C=C1
InChIInChI=1S/C25H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27-24-19-21-25(26,28-2)22-20-24/h19-21,27H,3-18,22-23,26H2,1-2H3
InChIKeyBXMOVZSHSZCJES-UHFFFAOYSA-N
MW392.67 g/mol
LogP6.98
Rot. Bonds19

About 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine

4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 154255441) has the molecular formula C25H48N2O and a molecular weight of 392.67 g/mol. Its IUPAC name is 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine
PubChem CID154255441
Molecular FormulaC25H48N2O
Molecular Weight392.67 g/mol
Exact Mass392.38
IUPAC Name4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCNC1=CCC(N)(OC)C=C1
InChIInChI=1S/C25H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27-24-19-21-25(26,28-2)22-20-24/h19-21,27H,3-18,22-23,26H2,1-2H3
InChIKeyBXMOVZSHSZCJES-UHFFFAOYSA-N
XLogP6.98
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(hexylamino)cyclohex-2-en-1-one
CID 137320218
3-(decylamino)cyclopent-2-en-1-one
CID 113453186
4-(tridecylamino)cyclohexa-3,5-diene-1,2-dione
CID 146457151
N-decyl-4,6-dimethoxypyrimidin-2-amine
CID 115355214
N-hexadecyl-3,4-dimethylcyclohexa-1,5-dien-1-amine
CID 71155898
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
2-N-hexylpyrazine-2,5-diamine
CID 80652876
2-N-octylpyrazine-2,5-diamine
CID 115565252
3,5-dimethoxy-N-pentylaniline
CID 28575532
5-methyl-N-octylpyrimidin-2-amine
CID 115568974

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine (CID 154255441) is 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine is CCCCCCCCCCCCCCCCCCNC1=CCC(N)(OC)C=C1.
What is the InChIKey of 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is BXMOVZSHSZCJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-27-24-19-21-25(26,28-2)22-20-24/h19-21,27H,3-18,22-23,26H2,1-2H3.
What are the key properties of 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine?
4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 392.67 g/mol, XLogP of 6.98, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-octadecylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 154255441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).