2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid

C35H68N2O4S — CID 175109804

IUPAC2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(CC)c1CC.CCCN.CCCS(=O)(=O)O
InChIInChI=1S/C29H51NO.C3H9N.C3H8O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-28(29(30)31)27(6-3)26(25)5-2;1-2-3-4;1-2-3-7(4,5)6/h23-24H,4-22H2,1-3H3,(H2,30,31);2-4H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyNNEDJPKAUVYXTA-UHFFFAOYSA-N
MW613.01 g/mol
LogP9.35
Rot. Bonds23

About 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid

2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid (PubChem CID 175109804) has the molecular formula C35H68N2O4S and a molecular weight of 613.01 g/mol. Its IUPAC name is 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid.

Molecular Properties

Compound Name2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid
PubChem CID175109804
Molecular FormulaC35H68N2O4S
Molecular Weight613.01 g/mol
Exact Mass612.49
IUPAC Name2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(CC)c1CC.CCCN.CCCS(=O)(=O)O
InChIInChI=1S/C29H51NO.C3H9N.C3H8O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-28(29(30)31)27(6-3)26(25)5-2;1-2-3-4;1-2-3-7(4,5)6/h23-24H,4-22H2,1-3H3,(H2,30,31);2-4H2,1H3;2-3H2,1H3,(H,4,5,6)
InChIKeyNNEDJPKAUVYXTA-UHFFFAOYSA-N
XLogP9.35
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.01
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,6-dihexylbenzene-1,3-dicarboxamide
CID 140600774
2,3-dihexyl-4-methylbenzamide
CID 154326325
3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521
4-heptyl-2-octyl-3-(trifluoromethyl)benzamide
CID 57359737
12-(2,3-dioctylphenyl)dodecane-1-sulfonic acid
CID 20541438
2-decylbenzene-1,4-dicarboxamide
CID 141297186
3,4-dibutylbenzene-1,2-dicarboxamide
CID 175393546
4-decyl-2-fluoro-3-methylbenzamide
CID 57359826
2-octylbenzamide
CID 11148995
sulfuric acid;1,2,3-trihexadecylbenzene
CID 172861060
sulfuric acid;1,2,3-trioctylbenzene
CID 172814095
2,4-bis(4-aminobutyl)benzene-1,3-dicarboxamide
CID 19913242

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid?
The IUPAC name of 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid (CID 175109804) is 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid.
What is the SMILES notation for 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid?
The canonical SMILES for 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCc1ccc(C(N)=O)c(CC)c1CC.CCCN.CCCS(=O)(=O)O.
What is the InChIKey of 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid?
The InChIKey is NNEDJPKAUVYXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51NO.C3H9N.C3H8O3S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-23-24-28(29(30)31)27(6-3)26(25)5-2;1-2-3-4;1-2-3-7(4,5)6/h23-24H,4-22H2,1-3H3,(H2,30,31);2-4H2,1H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid?
2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid has a molecular weight of 613.01 g/mol, XLogP of 9.35, 23 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-4-octadecylbenzamide;propan-1-amine;propane-1-sulfonic acid is sourced from PubChem (CID 175109804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).