[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate

C24H32N4O13S2 — CID 86740531

IUPAC[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate
SMILESCCCCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H29NO4S.C6H3N3O9S/c1-4-5-11-22-13-16(20)14-23-17-8-6-15(7-9-17)19-18(21)10-12-24(2)3;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h6-9,16,20H,4-5,10-14H2,1-3H3;1-2H,(H,16,17,18)
InChIKeyPAYAGUVJZFSZQQ-UHFFFAOYSA-N
MW648.67 g/mol
LogP2.76
Rot. Bonds16

About [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate

[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate (PubChem CID 86740531) has the molecular formula C24H32N4O13S2 and a molecular weight of 648.67 g/mol. Its IUPAC name is [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate.

Molecular Properties

Compound Name[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate
PubChem CID86740531
Molecular FormulaC24H32N4O13S2
Molecular Weight648.67 g/mol
Exact Mass648.14
IUPAC Name[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate
SMILESCCCCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H29NO4S.C6H3N3O9S/c1-4-5-11-22-13-16(20)14-23-17-8-6-15(7-9-17)19-18(21)10-12-24(2)3;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h6-9,16,20H,4-5,10-14H2,1-3H3;1-2H,(H,16,17,18)
InChIKeyPAYAGUVJZFSZQQ-UHFFFAOYSA-N
XLogP2.76
TPSA254.41 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.67
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[4-(2,3-diethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate
CID 10530184
[3-[4-[(2S)-2-acetyloxy-3-ethoxypropoxy]anilino]-3-oxopropyl]-dimethylsulfanium
CID 100916341
[3-[4-(2,3-dimethoxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium
CID 10815218
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338
[3-[4-[(2R)-3-ethoxy-2-hydroxypropoxy]anilino]-3-oxopropyl]-trimethylazanium
CID 101121358
N-(4-butoxyphenyl)butanamide
CID 4939679
2-nitro-N-(4-propoxyphenyl)acetamide
CID 174418161
[3-[4-(2-hydroxyhexoxy)anilino]-3-oxopropyl]-trimethylazanium
CID 101214480
4-butoxy-N-[4-(3-iodopropoxy)phenyl]butanamide
CID 139895483
1-[5-(aminomethyl)-2-nitrophenoxy]-3-butoxypropan-2-ol
CID 107262316
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
N-(4-fluoro-3-nitrophenyl)-3-(4-nitrophenoxy)propanamide
CID 38701334

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate?
The IUPAC name of [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate (CID 86740531) is [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate.
What is the SMILES notation for [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate?
The canonical SMILES for [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate is CCCCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate?
The InChIKey is PAYAGUVJZFSZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S.C6H3N3O9S/c1-4-5-11-22-13-16(20)14-23-17-8-6-15(7-9-17)19-18(21)10-12-24(2)3;10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h6-9,16,20H,4-5,10-14H2,1-3H3;1-2H,(H,16,17,18).
What are the key properties of [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate?
[3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate has a molecular weight of 648.67 g/mol, XLogP of 2.76, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-butoxy-2-hydroxypropoxy)anilino]-3-oxopropyl]-dimethylsulfanium;2,4,6-trinitrobenzenesulfonate is sourced from PubChem (CID 86740531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).