1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde

C22H41N3O — CID 175545229

IUPAC1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCCC1=C(N)C(CCCCC)C(N)(C=O)C(CCCCC)=C1N
InChIInChI=1S/C22H41N3O/c1-4-7-10-13-17-20(23)18(14-11-8-5-2)22(25,16-26)19(21(17)24)15-12-9-6-3/h16,18H,4-15,23-25H2,1-3H3
InChIKeyOTCJOIQDSOZJRU-UHFFFAOYSA-N
MW363.59 g/mol
LogP4.68
Rot. Bonds13

About 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde

1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 175545229) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID175545229
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Name1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCCCCCC1=C(N)C(CCCCC)C(N)(C=O)C(CCCCC)=C1N
InChIInChI=1S/C22H41N3O/c1-4-7-10-13-17-20(23)18(14-11-8-5-2)22(25,16-26)19(21(17)24)15-12-9-6-3/h16,18H,4-15,23-25H2,1-3H3
InChIKeyOTCJOIQDSOZJRU-UHFFFAOYSA-N
XLogP4.68
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde
CID 170689663
3-amino-4-pentylpyrrole-2,5-dione
CID 174783559
3-heptyl-4-methylpyrrole-2,5-dione
CID 19809262
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
3-nonoxy-1,2,3,4,4,5,5,6-octa(nonyl)cyclohexene
CID 118625243
3,4,5-trifluoro-6-hexyl-5-methylcyclohexa-1,3-dien-1-amine
CID 118588923
4-hydroxy-5-octylcyclopentane-1,2,3-trione
CID 90985729
2,3,4-tributyl-5-stannyl-2H-furan-5-carbaldehyde
CID 174716188
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
CID 101003600
2,3-dihexylbenzene-1,4-diamine
CID 18324632
3,3-difluoro-2-methyl-5-methylidene-1-pentylcyclopentene
CID 143622573
4-ethyl-3-methyl-6-pentylbenzene-1,2-diolate;nickel(2+)
CID 162147422

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde (CID 175545229) is 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde is CCCCCC1=C(N)C(CCCCC)C(N)(C=O)C(CCCCC)=C1N.
What is the InChIKey of 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is OTCJOIQDSOZJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O/c1-4-7-10-13-17-20(23)18(14-11-8-5-2)22(25,16-26)19(21(17)24)15-12-9-6-3/h16,18H,4-15,23-25H2,1-3H3.
What are the key properties of 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde?
1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 363.59 g/mol, XLogP of 4.68, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triamino-2,4,6-tripentylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 175545229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).