2-(9-hexylheptadecan-9-yl)propanediamide

C26H52N2O2 — CID 146620291

IUPAC2-(9-hexylheptadecan-9-yl)propanediamide
SMILESCCCCCCCCC(CCCCCC)(CCCCCCCC)C(C(N)=O)C(N)=O
InChIInChI=1S/C26H52N2O2/c1-4-7-10-13-15-18-21-26(20-17-12-9-6-3,23(24(27)29)25(28)30)22-19-16-14-11-8-5-2/h23H,4-22H2,1-3H3,(H2,27,29)(H2,28,30)
InChIKeyMMLGRPOSBNMMNI-UHFFFAOYSA-N
MW424.71 g/mol
LogP7.03
Rot. Bonds22

About 2-(9-hexylheptadecan-9-yl)propanediamide

2-(9-hexylheptadecan-9-yl)propanediamide (PubChem CID 146620291) has the molecular formula C26H52N2O2 and a molecular weight of 424.71 g/mol. Its IUPAC name is 2-(9-hexylheptadecan-9-yl)propanediamide.

Molecular Properties

Compound Name2-(9-hexylheptadecan-9-yl)propanediamide
PubChem CID146620291
Molecular FormulaC26H52N2O2
Molecular Weight424.71 g/mol
Exact Mass424.40
IUPAC Name2-(9-hexylheptadecan-9-yl)propanediamide
SMILESCCCCCCCCC(CCCCCC)(CCCCCCCC)C(C(N)=O)C(N)=O
InChIInChI=1S/C26H52N2O2/c1-4-7-10-13-15-18-21-26(20-17-12-9-6-3,23(24(27)29)25(28)30)22-19-16-14-11-8-5-2/h23H,4-22H2,1-3H3,(H2,27,29)(H2,28,30)
InChIKeyMMLGRPOSBNMMNI-UHFFFAOYSA-N
XLogP7.03
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylhexadecanamide
CID 23297438
2,2-dimethyldecanamide
CID 22596903
2-icosyl-2-pentyldocosanamide
CID 175538156
2-methyloctanamide;9-octylheptadecan-9-amine
CID 175322603
2-amino-2-methyltetradecanamide
CID 175155192
2,2-diethyloctane-1,1-diol
CID 18324063
2-hexyloctanamide
CID 87302701
2-dodecylnonadecanamide
CID 175503182
2-octyldecanamide
CID 19104479
2,2-didodecyl-3-nonylpentadecanamide
CID 175756263
dimethyl 2-(2-methyloctan-2-yl)propanedioate
CID 137470505
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901

Frequently Asked Questions

What is the IUPAC name of 2-(9-hexylheptadecan-9-yl)propanediamide?
The IUPAC name of 2-(9-hexylheptadecan-9-yl)propanediamide (CID 146620291) is 2-(9-hexylheptadecan-9-yl)propanediamide.
What is the SMILES notation for 2-(9-hexylheptadecan-9-yl)propanediamide?
The canonical SMILES for 2-(9-hexylheptadecan-9-yl)propanediamide is CCCCCCCCC(CCCCCC)(CCCCCCCC)C(C(N)=O)C(N)=O.
What is the InChIKey of 2-(9-hexylheptadecan-9-yl)propanediamide?
The InChIKey is MMLGRPOSBNMMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O2/c1-4-7-10-13-15-18-21-26(20-17-12-9-6-3,23(24(27)29)25(28)30)22-19-16-14-11-8-5-2/h23H,4-22H2,1-3H3,(H2,27,29)(H2,28,30).
What are the key properties of 2-(9-hexylheptadecan-9-yl)propanediamide?
2-(9-hexylheptadecan-9-yl)propanediamide has a molecular weight of 424.71 g/mol, XLogP of 7.03, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-hexylheptadecan-9-yl)propanediamide is sourced from PubChem (CID 146620291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).