(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide

C39H78N2O2 — CID 54467729

IUPAC(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide
SMILESCCCCCCNCCC(CCC)CCCNC(=O)C(CCCCCC)CCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C39H78N2O2/c1-5-9-12-20-28-37(29-21-18-16-15-17-19-23-31-38(42)30-22-13-10-6-2)39(43)41-34-25-27-36(26-8-4)32-35-40-33-24-14-11-7-3/h19,23,36-38,40,42H,5-18,20-22,24-35H2,1-4H3,(H,41,43)/t36?,37?,38-/m1/s1
InChIKeyPQJYPJJYOANDRB-QYZZXKJTSA-N
MW607.07 g/mol
LogP11.06
Rot. Bonds34

About (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide

(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide (PubChem CID 54467729) has the molecular formula C39H78N2O2 and a molecular weight of 607.07 g/mol. Its IUPAC name is (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide.

Molecular Properties

Compound Name(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide
PubChem CID54467729
Molecular FormulaC39H78N2O2
Molecular Weight607.07 g/mol
Exact Mass606.61
IUPAC Name(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide
SMILESCCCCCCNCCC(CCC)CCCNC(=O)C(CCCCCC)CCCCCCC=CC[C@H](O)CCCCCC
InChIInChI=1S/C39H78N2O2/c1-5-9-12-20-28-37(29-21-18-16-15-17-19-23-31-38(42)30-22-13-10-6-2)39(43)41-34-25-27-36(26-8-4)32-35-40-33-24-14-11-7-3/h19,23,36-38,40,42H,5-18,20-22,24-35H2,1-4H3,(H,41,43)/t36?,37?,38-/m1/s1
InChIKeyPQJYPJJYOANDRB-QYZZXKJTSA-N
XLogP11.06
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ricinoleamide MEA
CID 20838731
Ricinoleamidopropyl Dimethylamine
CID 6436523
Ricinoleamidopropyltrimonium methosulfate
CID 56842391
9-Octadecenamide, 12-hydroxy-N-(2-hydroxy-1-methylethyl)-
CID 76541648
Ricinoleamidopropyl ethyldimonium ethosulfate
CID 71587423
Ricinoleamidopropyltrimonium chloride
CID 71587467
N-henicosanoyl-14-methylhexadecasphingosine
CID 118797943
N-docosanoyl-14-methylhexadecasphingosine
CID 118797945
N-heptadecanoyl-14-methylhexadecasphingosine
CID 118797946
N-hexadecanoyl-14-methylhexadecasphingosine
CID 118797947
N-tricosanoyl-14-methylhexadecasphingosine
CID 118797948
N-hexacosanoyl-14-methylhexadecasphingosine
CID 118797950

Frequently Asked Questions

What is the IUPAC name of (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide?
The IUPAC name of (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide (CID 54467729) is (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide.
What is the SMILES notation for (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide?
The canonical SMILES for (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide is CCCCCCNCCC(CCC)CCCNC(=O)C(CCCCCC)CCCCCCC=CC[C@H](O)CCCCCC.
What is the InChIKey of (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide?
The InChIKey is PQJYPJJYOANDRB-QYZZXKJTSA-N. The full InChI is InChI=1S/C39H78N2O2/c1-5-9-12-20-28-37(29-21-18-16-15-17-19-23-31-38(42)30-22-13-10-6-2)39(43)41-34-25-27-36(26-8-4)32-35-40-33-24-14-11-7-3/h19,23,36-38,40,42H,5-18,20-22,24-35H2,1-4H3,(H,41,43)/t36?,37?,38-/m1/s1.
What are the key properties of (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide?
(12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide has a molecular weight of 607.07 g/mol, XLogP of 11.06, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-2-hexyl-N-[4-[2-(hexylamino)ethyl]heptyl]-12-hydroxyoctadec-9-enamide is sourced from PubChem (CID 54467729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).