2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine

C25H45N3O7S — CID 173317273

IUPAC2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNC.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C19H41N.C6H4N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12/h20H,3-19H2,1-2H3;1-3H,(H,13,14,15)
InChIKeyWOOVRYLDCPHWDN-UHFFFAOYSA-N
MW531.72 g/mol
LogP7.22
Rot. Bonds20

About 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine

2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine (PubChem CID 173317273) has the molecular formula C25H45N3O7S and a molecular weight of 531.72 g/mol. Its IUPAC name is 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine.

Molecular Properties

Compound Name2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine
PubChem CID173317273
Molecular FormulaC25H45N3O7S
Molecular Weight531.72 g/mol
Exact Mass531.30
IUPAC Name2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCCCCCNC.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C19H41N.C6H4N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12/h20H,3-19H2,1-2H3;1-3H,(H,13,14,15)
InChIKeyWOOVRYLDCPHWDN-UHFFFAOYSA-N
XLogP7.22
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.72
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-nitro-N-octylaniline
CID 43719582
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
2-chloro-6-nitro-N-octylaniline
CID 115569026
3-nitro-2-(octylamino)benzoic acid
CID 115932549
(2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoic acid
CID 67542806
2-[(2,3-dinitrophenyl)methyl]-4-methylbenzenesulfonic acid
CID 87145800
heptyl 2-nitrobenzenesulfonate
CID 19702404
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
4-amino-2-nitro-3-pentylbenzenesulfonic acid
CID 87789893
3-(benzenesulfonyl)-2-nitro-N-pentylaniline
CID 68853978

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine?
The IUPAC name of 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine (CID 173317273) is 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine.
What is the SMILES notation for 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine?
The canonical SMILES for 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine is CCCCCCCCCCCCCCCCCCNC.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine?
The InChIKey is WOOVRYLDCPHWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N.C6H4N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-2;9-7(10)4-2-1-3-5(16(13,14)15)6(4)8(11)12/h20H,3-19H2,1-2H3;1-3H,(H,13,14,15).
What are the key properties of 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine?
2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine has a molecular weight of 531.72 g/mol, XLogP of 7.22, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine is sourced from PubChem (CID 173317273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).