bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid

C34H58N4O8S — CID 24843514

IUPACbis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid
SMILESCCCCCNCC(C)(C)COC(=O)c1ccc(N)cc1.CCCCCNCC(C)(C)COC(=O)c1ccc(N)cc1.O=S(=O)(O)O
InChIInChI=1S/2C17H28N2O2.H2O4S/c2*1-4-5-6-11-19-12-17(2,3)13-21-16(20)14-7-9-15(18)10-8-14;1-5(2,3)4/h2*7-10,19H,4-6,11-13,18H2,1-3H3;(H2,1,2,3,4)
InChIKeyJCOILXZZXBMWFQ-UHFFFAOYSA-N
MW682.93 g/mol
LogP5.81
Rot. Bonds18

About bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid

bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid (PubChem CID 24843514) has the molecular formula C34H58N4O8S and a molecular weight of 682.93 g/mol. Its IUPAC name is bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid.

Molecular Properties

Compound Namebis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid
PubChem CID24843514
Molecular FormulaC34H58N4O8S
Molecular Weight682.93 g/mol
Exact Mass682.40
IUPAC Namebis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid
SMILESCCCCCNCC(C)(C)COC(=O)c1ccc(N)cc1.CCCCCNCC(C)(C)COC(=O)c1ccc(N)cc1.O=S(=O)(O)O
InChIInChI=1S/2C17H28N2O2.H2O4S/c2*1-4-5-6-11-19-12-17(2,3)13-21-16(20)14-7-9-15(18)10-8-14;1-5(2,3)4/h2*7-10,19H,4-6,11-13,18H2,1-3H3;(H2,1,2,3,4)
InChIKeyJCOILXZZXBMWFQ-UHFFFAOYSA-N
XLogP5.81
TPSA203.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.93
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(hexylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
CID 138401565
tetradecyl 4-aminobenzoate
CID 66970570
azane;butyl 4-aminobenzoate
CID 175088613
[2-methyl-2-(2-methylpropylamino)propyl] 4-aminobenzoate;hydrochloride
CID 138401564
butane;ethyl 4-aminobenzoate
CID 67389405
pentanoyl 4-aminobenzoate
CID 57186397
2-(ethylamino)ethyl 4-aminobenzoate
CID 45089797
ethyl 4-aminobenzoate
CID 2337
[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride
CID 131700933
(2-methyl-2-octyldodecyl) 4-ethylbenzoate
CID 138503945
bis(2,2-dimethylheptyl) benzene-1,3-dicarboxylate
CID 139885270
[2-(hexan-3-ylamino)-2-methylpropyl] 4-aminobenzoate;hydrochloride
CID 138401563

Frequently Asked Questions

What is the IUPAC name of bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid?
The IUPAC name of bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid (CID 24843514) is bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid.
What is the SMILES notation for bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid?
The canonical SMILES for bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid is CCCCCNCC(C)(C)COC(=O)c1ccc(N)cc1.CCCCCNCC(C)(C)COC(=O)c1ccc(N)cc1.O=S(=O)(O)O.
What is the InChIKey of bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid?
The InChIKey is JCOILXZZXBMWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H28N2O2.H2O4S/c2*1-4-5-6-11-19-12-17(2,3)13-21-16(20)14-7-9-15(18)10-8-14;1-5(2,3)4/h2*7-10,19H,4-6,11-13,18H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid?
bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid has a molecular weight of 682.93 g/mol, XLogP of 5.81, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2,2-dimethyl-3-(pentylamino)propyl] 4-aminobenzoate);sulfuric acid is sourced from PubChem (CID 24843514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).