sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate

C25H42NNaO6S — CID 154929504

IUPACsodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate
SMILESCCCCCCCCCCCCC(OC(=O)NCCCS(=O)(=O)[O-])c1ccc(OC)cc1C.[Na+]
InChIInChI=1S/C25H43NO6S.Na/c1-4-5-6-7-8-9-10-11-12-13-15-24(23-17-16-22(31-3)20-21(23)2)32-25(27)26-18-14-19-33(28,29)30;/h16-17,20,24H,4-15,18-19H2,1-3H3,(H,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyGUAACPYIDGVLRF-UHFFFAOYSA-M
MW507.67 g/mol
LogP3.02
Rot. Bonds18

About sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate

sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate (PubChem CID 154929504) has the molecular formula C25H42NNaO6S and a molecular weight of 507.67 g/mol. Its IUPAC name is sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate
PubChem CID154929504
Molecular FormulaC25H42NNaO6S
Molecular Weight507.67 g/mol
Exact Mass507.26
IUPAC Namesodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate
SMILESCCCCCCCCCCCCC(OC(=O)NCCCS(=O)(=O)[O-])c1ccc(OC)cc1C.[Na+]
InChIInChI=1S/C25H43NO6S.Na/c1-4-5-6-7-8-9-10-11-12-13-15-24(23-17-16-22(31-3)20-21(23)2)32-25(27)26-18-14-19-33(28,29)30;/h16-17,20,24H,4-15,18-19H2,1-3H3,(H,26,27)(H,28,29,30);/q;+1/p-1
InChIKeyGUAACPYIDGVLRF-UHFFFAOYSA-M
XLogP3.02
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.67
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(4-methoxy-2-methylphenyl)octan-1-ol
CID 61101302
methane;3-(1-phenylhexoxycarbonylamino)propane-1-sulfonic acid
CID 158840357
1-(1-chlorooctyl)-4-methoxy-2-methylbenzene
CID 63429941
1-(4-methoxy-2-methylphenyl)hexan-1-amine
CID 43125402
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
1-(2-bromo-4-methoxyphenyl)octan-1-ol
CID 55199625
1-(2-bromo-4-methoxyphenyl)heptan-1-ol
CID 114753404
(2S)-2-[1-(4-methoxyphenyl)tridecoxycarbonylamino]pentanedioic acid
CID 154944884
(1S)-1-(4-methoxy-2-methylphenyl)pentan-1-amine;hydrochloride
CID 171233420
N-hexyl-2-(3-methoxyphenoxy)propanamide
CID 19203844
2-hydroxyethyl N-[2-[1-(4-methoxyphenyl)tridecylamino]ethyl]carbamate
CID 54321940
2-bromo-1-(1-bromononyl)-4-methoxybenzene
CID 65426591

Frequently Asked Questions

What is the IUPAC name of sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate?
The IUPAC name of sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate (CID 154929504) is sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate.
What is the SMILES notation for sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate?
The canonical SMILES for sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate is CCCCCCCCCCCCC(OC(=O)NCCCS(=O)(=O)[O-])c1ccc(OC)cc1C.[Na+].
What is the InChIKey of sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate?
The InChIKey is GUAACPYIDGVLRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H43NO6S.Na/c1-4-5-6-7-8-9-10-11-12-13-15-24(23-17-16-22(31-3)20-21(23)2)32-25(27)26-18-14-19-33(28,29)30;/h16-17,20,24H,4-15,18-19H2,1-3H3,(H,26,27)(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate?
sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate has a molecular weight of 507.67 g/mol, XLogP of 3.02, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[1-(4-methoxy-2-methylphenyl)tridecoxycarbonylamino]propane-1-sulfonate is sourced from PubChem (CID 154929504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).