1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one

C33H68N2O — CID 156876103

IUPAC1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one
SMILESCCCCCCCCC(CCCCCC)CCC(=O)CCCCCCCN(CCCCCCC)NC
InChIInChI=1S/C33H68N2O/c1-5-8-11-14-16-21-26-32(25-20-13-10-7-3)28-29-33(36)27-22-17-15-19-24-31-35(34-4)30-23-18-12-9-6-2/h32,34H,5-31H2,1-4H3
InChIKeyBXAJUMUIUKPYGR-UHFFFAOYSA-N
MW508.92 g/mol
LogP10.42
Rot. Bonds30

About 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one

1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one (PubChem CID 156876103) has the molecular formula C33H68N2O and a molecular weight of 508.92 g/mol. Its IUPAC name is 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one.

Molecular Properties

Compound Name1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one
PubChem CID156876103
Molecular FormulaC33H68N2O
Molecular Weight508.92 g/mol
Exact Mass508.53
IUPAC Name1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one
SMILESCCCCCCCCC(CCCCCC)CCC(=O)CCCCCCCN(CCCCCCC)NC
InChIInChI=1S/C33H68N2O/c1-5-8-11-14-16-21-26-32(25-20-13-10-7-3)28-29-33(36)27-22-17-15-19-24-31-35(34-4)30-23-18-12-9-6-2/h32,34H,5-31H2,1-4H3
InChIKeyBXAJUMUIUKPYGR-UHFFFAOYSA-N
XLogP10.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one;7-methanidylpentadecane
CID 156876102
23-dodecylpentatriacontan-12-one
CID 140659228
1-(dimethylamino)-11-hexylheptadecan-6-one
CID 170053331
5-butyl-12-propylheptadecan-8-one
CID 91303627
35-methylhexatriacontan-18-one
CID 154265958
3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)
CID 19981466
4-hexyldecanamide
CID 129239397
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
1-[2-hydroxyethyl(11-oxohexadecyl)amino]-6-octyltetradecan-4-one
CID 171836856
pentacosane-7,19-dione
CID 139254510

Frequently Asked Questions

What is the IUPAC name of 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one?
The IUPAC name of 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one (CID 156876103) is 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one.
What is the SMILES notation for 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one?
The canonical SMILES for 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one is CCCCCCCCC(CCCCCC)CCC(=O)CCCCCCCN(CCCCCCC)NC.
What is the InChIKey of 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one?
The InChIKey is BXAJUMUIUKPYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68N2O/c1-5-8-11-14-16-21-26-32(25-20-13-10-7-3)28-29-33(36)27-22-17-15-19-24-31-35(34-4)30-23-18-12-9-6-2/h32,34H,5-31H2,1-4H3.
What are the key properties of 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one?
1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one has a molecular weight of 508.92 g/mol, XLogP of 10.42, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one is sourced from PubChem (CID 156876103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).