1,6-dioctadecylcyclohexa-2,4-dien-1-amine

C42H81N — CID 174642981

IUPAC1,6-dioctadecylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCCCCCCCCCCC1C=CC=CC1(N)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H81N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-38-34-36-40-42(41,43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,38,40-41H,3-33,35,37,39,43H2,1-2H3
InChIKeyMRGSWBDYPNAJIX-UHFFFAOYSA-N
MW600.12 g/mol
LogP14.73
Rot. Bonds34

About 1,6-dioctadecylcyclohexa-2,4-dien-1-amine

1,6-dioctadecylcyclohexa-2,4-dien-1-amine (PubChem CID 174642981) has the molecular formula C42H81N and a molecular weight of 600.12 g/mol. Its IUPAC name is 1,6-dioctadecylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1,6-dioctadecylcyclohexa-2,4-dien-1-amine
PubChem CID174642981
Molecular FormulaC42H81N
Molecular Weight600.12 g/mol
Exact Mass599.64
IUPAC Name1,6-dioctadecylcyclohexa-2,4-dien-1-amine
SMILESCCCCCCCCCCCCCCCCCCC1C=CC=CC1(N)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H81N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-38-34-36-40-42(41,43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,38,40-41H,3-33,35,37,39,43H2,1-2H3
InChIKeyMRGSWBDYPNAJIX-UHFFFAOYSA-N
XLogP14.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.12
LogP ≤ 514.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-undecylcyclopenta-1,3-diene
CID 141280590
5-dodecyl-6-phenyl-5-propylcyclohexa-1,3-diene
CID 174623431
5-methyl-5-(octylsulfanylmethyl)-6-propylcyclohexa-1,3-diene
CID 175510577
2-nonyl-1,2-dihydropyridine
CID 134546505
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol
CID 172729021
6-octyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 141330594
1-decylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 67747019
4-[6-(dimethylamino)-6-methylcyclohexa-2,4-dien-1-yl]butane-1-thiol
CID 139775122
2-[1-(6-ethyl-1-pentylcyclohexa-2,4-dien-1-yl)propylidene]propanedioic acid
CID 90311156
(1S)-1-ethyl-6-methoxycyclohexa-2,4-dien-1-amine
CID 175591671
bis(4,4-dihexylpyridin-1-amine);octane
CID 175314408

Frequently Asked Questions

What is the IUPAC name of 1,6-dioctadecylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1,6-dioctadecylcyclohexa-2,4-dien-1-amine (CID 174642981) is 1,6-dioctadecylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1,6-dioctadecylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1,6-dioctadecylcyclohexa-2,4-dien-1-amine is CCCCCCCCCCCCCCCCCCC1C=CC=CC1(N)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,6-dioctadecylcyclohexa-2,4-dien-1-amine?
The InChIKey is MRGSWBDYPNAJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-41-38-34-36-40-42(41,43)39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34,36,38,40-41H,3-33,35,37,39,43H2,1-2H3.
What are the key properties of 1,6-dioctadecylcyclohexa-2,4-dien-1-amine?
1,6-dioctadecylcyclohexa-2,4-dien-1-amine has a molecular weight of 600.12 g/mol, XLogP of 14.73, 34 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dioctadecylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 174642981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).