1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine

C25H49N3 — CID 70361676

IUPAC1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine
SMILESCCCCCCCCCCCCCCCCCCNC1(C)C=CC(N)=CC1N
InChIInChI=1S/C25H49N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-25(2)20-19-23(26)22-24(25)27/h19-20,22,24,28H,3-18,21,26-27H2,1-2H3
InChIKeyYDSSQKFKFYFBKR-UHFFFAOYSA-N
MW391.69 g/mol
LogP6.34
Rot. Bonds18

About 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine

1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine (PubChem CID 70361676) has the molecular formula C25H49N3 and a molecular weight of 391.69 g/mol. Its IUPAC name is 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine.

Molecular Properties

Compound Name1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine
PubChem CID70361676
Molecular FormulaC25H49N3
Molecular Weight391.69 g/mol
Exact Mass391.39
IUPAC Name1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine
SMILESCCCCCCCCCCCCCCCCCCNC1(C)C=CC(N)=CC1N
InChIInChI=1S/C25H49N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-25(2)20-19-23(26)22-24(25)27/h19-20,22,24,28H,3-18,21,26-27H2,1-2H3
InChIKeyYDSSQKFKFYFBKR-UHFFFAOYSA-N
XLogP6.34
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.69
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine?
The IUPAC name of 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine (CID 70361676) is 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine.
What is the SMILES notation for 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine?
The canonical SMILES for 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine is CCCCCCCCCCCCCCCCCCNC1(C)C=CC(N)=CC1N.
What is the InChIKey of 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine?
The InChIKey is YDSSQKFKFYFBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-25(2)20-19-23(26)22-24(25)27/h19-20,22,24,28H,3-18,21,26-27H2,1-2H3.
What are the key properties of 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine?
1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine has a molecular weight of 391.69 g/mol, XLogP of 6.34, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-N-octadecylcyclohexa-3,5-diene-1,2,4-triamine is sourced from PubChem (CID 70361676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).