3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide

C38H69NO8 — CID 102070035

IUPAC3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C38H69NO8/c1-4-6-8-10-12-14-16-18-20-22-26-46-34-25-24-31(38(45)39(3)29-32(41)36(43)37(44)33(42)30-40)28-35(34)47-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32-33,36-37,40-44H,4-23,26-27,29-30H2,1-3H3/t32-,33+,36+,37+/m0/s1
InChIKeyISFCOEJPSACGTP-HNPAOZEISA-N
MW667.97 g/mol
LogP6.79
Rot. Bonds31

About 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide

3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (PubChem CID 102070035) has the molecular formula C38H69NO8 and a molecular weight of 667.97 g/mol. Its IUPAC name is 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.

Molecular Properties

Compound Name3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
PubChem CID102070035
Molecular FormulaC38H69NO8
Molecular Weight667.97 g/mol
Exact Mass667.50
IUPAC Name3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
SMILESCCCCCCCCCCCCOc1ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1OCCCCCCCCCCCC
InChIInChI=1S/C38H69NO8/c1-4-6-8-10-12-14-16-18-20-22-26-46-34-25-24-31(38(45)39(3)29-32(41)36(43)37(44)33(42)30-40)28-35(34)47-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32-33,36-37,40-44H,4-23,26-27,29-30H2,1-3H3/t32-,33+,36+,37+/m0/s1
InChIKeyISFCOEJPSACGTP-HNPAOZEISA-N
XLogP6.79
TPSA139.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.97
LogP ≤ 56.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydroxypropyl)-3,4-didodecoxy-N-methylbenzamide
CID 102146420
3,4-di(tridecoxy)benzoic acid
CID 66940296
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
N-methyl-N-(2,3,4,5,6-pentahydroxyhexyl)heptanamide
CID 3634985
N-methyl-N-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]decanamide
CID 95566073
N-methyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]octanamide
CID 95566078
2-[(3,4-didecoxybenzoyl)-[2-(3,4-didecoxybenzoyl)oxyethyl]amino]ethyl 3,4-didecoxybenzoate
CID 102069172
2-amino-1-(3,4-dioctoxyphenyl)ethanone
CID 170860475
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227905
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618

Frequently Asked Questions

What is the IUPAC name of 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The IUPAC name of 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide (CID 102070035) is 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide.
What is the SMILES notation for 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The canonical SMILES for 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is CCCCCCCCCCCCOc1ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1OCCCCCCCCCCCC.
What is the InChIKey of 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
The InChIKey is ISFCOEJPSACGTP-HNPAOZEISA-N. The full InChI is InChI=1S/C38H69NO8/c1-4-6-8-10-12-14-16-18-20-22-26-46-34-25-24-31(38(45)39(3)29-32(41)36(43)37(44)33(42)30-40)28-35(34)47-27-23-21-19-17-15-13-11-9-7-5-2/h24-25,28,32-33,36-37,40-44H,4-23,26-27,29-30H2,1-3H3/t32-,33+,36+,37+/m0/s1.
What are the key properties of 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide?
3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide has a molecular weight of 667.97 g/mol, XLogP of 6.79, 31 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-didodecoxy-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]benzamide is sourced from PubChem (CID 102070035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).