N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid

C27H39NO7S — CID 175175785

IUPACN,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid
SMILESCCCCN(CCCC)CCCC.O=C(O)c1cc(C(=O)OCc2ccccc2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C15H12O7S.C12H27N/c16-14(17)11-6-12(8-13(7-11)23(19,20)21)15(18)22-9-10-4-2-1-3-5-10;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-8H,9H2,(H,16,17)(H,19,20,21);4-12H2,1-3H3
InChIKeyGGYXVUILRYLKGO-UHFFFAOYSA-N
MW521.68 g/mol
LogP5.68
Rot. Bonds14

About N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid

N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid (PubChem CID 175175785) has the molecular formula C27H39NO7S and a molecular weight of 521.68 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid
PubChem CID175175785
Molecular FormulaC27H39NO7S
Molecular Weight521.68 g/mol
Exact Mass521.24
IUPAC NameN,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid
SMILESCCCCN(CCCC)CCCC.O=C(O)c1cc(C(=O)OCc2ccccc2)cc(S(=O)(=O)O)c1
InChIInChI=1S/C15H12O7S.C12H27N/c16-14(17)11-6-12(8-13(7-11)23(19,20)21)15(18)22-9-10-4-2-1-3-5-10;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-8H,9H2,(H,16,17)(H,19,20,21);4-12H2,1-3H3
InChIKeyGGYXVUILRYLKGO-UHFFFAOYSA-N
XLogP5.68
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 131720818
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
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benzyl(tributyl)phosphanium;3,5-bis(methoxycarbonyl)benzenesulfonic acid
CID 87592995
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
lithium;3,5-bis(propoxycarbonyl)benzenesulfonic acid;hydride
CID 174500034
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
benzyl 3,5-dimethylbenzoate
CID 54359872
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
3-hepta-2,4-dienoxycarbonyl-5-sulfobenzoic acid
CID 175022362
benzyl benzoate
CID 2345
benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane
CID 142074214

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid?
The IUPAC name of N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid (CID 175175785) is N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid.
What is the SMILES notation for N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid?
The canonical SMILES for N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid is CCCCN(CCCC)CCCC.O=C(O)c1cc(C(=O)OCc2ccccc2)cc(S(=O)(=O)O)c1.
What is the InChIKey of N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid?
The InChIKey is GGYXVUILRYLKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O7S.C12H27N/c16-14(17)11-6-12(8-13(7-11)23(19,20)21)15(18)22-9-10-4-2-1-3-5-10;1-4-7-10-13(11-8-5-2)12-9-6-3/h1-8H,9H2,(H,16,17)(H,19,20,21);4-12H2,1-3H3.
What are the key properties of N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid?
N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid has a molecular weight of 521.68 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;3-phenylmethoxycarbonyl-5-sulfobenzoic acid is sourced from PubChem (CID 175175785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).