3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid

C27H41N3O7S — CID 173395552

IUPAC3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid
SMILESCCCCCCCCCCC(Cc1ccccc1)C(C)(C)N.O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H37N.C6H4N2O7S/c1-4-5-6-7-8-9-10-14-17-20(21(2,3)22)18-19-15-12-11-13-16-19;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h11-13,15-16,20H,4-10,14,17-18,22H2,1-3H3;1-3H,(H,13,14,15)
InChIKeyQVPGQAHKLYTBGV-UHFFFAOYSA-N
MW551.71 g/mol
LogP6.86
Rot. Bonds15

About 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid

3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid (PubChem CID 173395552) has the molecular formula C27H41N3O7S and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid
PubChem CID173395552
Molecular FormulaC27H41N3O7S
Molecular Weight551.71 g/mol
Exact Mass551.27
IUPAC Name3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid
SMILESCCCCCCCCCCC(Cc1ccccc1)C(C)(C)N.O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H37N.C6H4N2O7S/c1-4-5-6-7-8-9-10-14-17-20(21(2,3)22)18-19-15-12-11-13-16-19;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h11-13,15-16,20H,4-10,14,17-18,22H2,1-3H3;1-3H,(H,13,14,15)
InChIKeyQVPGQAHKLYTBGV-UHFFFAOYSA-N
XLogP6.86
TPSA166.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.86
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

3-benzyl-2-methylheptadecan-2-amine;hydrate;hydrochloride
CID 173297757
3-benzyl-2-methyltridecan-2-amine
CID 11153328
3-benzyl-2-methylheptan-2-amine;hydrochloride
CID 173427146
2-(2-chloropropan-2-yl)tridecylbenzene
CID 175479853
5-chloro-4-hexyl-2-nitrobenzenesulfonic acid
CID 21388737
2,3-dibenzyl-1-phenylnonan-2-amine;hydrochloride
CID 173158521
(3-benzyl-2-methyldecan-2-yl)phosphane;hydroiodide
CID 173157860
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
2-(1,1-dimethoxyethyl)decylbenzene
CID 151688969
3-(2,4-dinitroanilino)-1-phenylbutan-2-ol
CID 133400322
(6-benzyl-5-butyltetradecan-5-yl)arsane;hydrate
CID 173347263
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid?
The IUPAC name of 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid (CID 173395552) is 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid.
What is the SMILES notation for 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid?
The canonical SMILES for 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid is CCCCCCCCCCC(Cc1ccccc1)C(C)(C)N.O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid?
The InChIKey is QVPGQAHKLYTBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N.C6H4N2O7S/c1-4-5-6-7-8-9-10-14-17-20(21(2,3)22)18-19-15-12-11-13-16-19;9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h11-13,15-16,20H,4-10,14,17-18,22H2,1-3H3;1-3H,(H,13,14,15).
What are the key properties of 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid?
3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid has a molecular weight of 551.71 g/mol, XLogP of 6.86, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methyltridecan-2-amine;2,4-dinitrobenzenesulfonic acid is sourced from PubChem (CID 173395552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).