sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate

C50H51N4NaO9S2 — CID 140929345

IUPACsodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate
SMILESCc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c(C(C)C)c3)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)[O-])cc2C(C)C)c(C)c1.[Na+]
InChIInChI=1S/C50H52N4O9S2.Na/c1-27(2)41-24-36(13-19-43(41)52-47-30(6)21-29(5)22-31(47)7)46(40-18-15-38(26-45(40)64(58,59)60)51-50(55)35-11-16-39(17-12-35)54(56)57)37-14-20-44(42(25-37)28(3)4)53-48-32(8)23-33(9)49(34(48)10)65(61,62)63;/h11-28,52-53H,1-10H3,(H2-,51,55,58,59,60,61,62,63);/q;+1/p-1
InChIKeyZXLPZZCICZCHJJ-UHFFFAOYSA-M
MW939.10 g/mol
LogP8.26
Rot. Bonds14

About sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate

sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate (PubChem CID 140929345) has the molecular formula C50H51N4NaO9S2 and a molecular weight of 939.10 g/mol. Its IUPAC name is sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate.

Molecular Properties

Compound Namesodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate
PubChem CID140929345
Molecular FormulaC50H51N4NaO9S2
Molecular Weight939.10 g/mol
Exact Mass938.30
IUPAC Namesodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate
SMILESCc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c(C(C)C)c3)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)[O-])cc2C(C)C)c(C)c1.[Na+]
InChIInChI=1S/C50H52N4O9S2.Na/c1-27(2)41-24-36(13-19-43(41)52-47-30(6)21-29(5)22-31(47)7)46(40-18-15-38(26-45(40)64(58,59)60)51-50(55)35-11-16-39(17-12-35)54(56)57)37-14-20-44(42(25-37)28(3)4)53-48-32(8)23-33(9)49(34(48)10)65(61,62)63;/h11-28,52-53H,1-10H3,(H2-,51,55,58,59,60,61,62,63);/q;+1/p-1
InChIKeyZXLPZZCICZCHJJ-UHFFFAOYSA-M
XLogP8.26
TPSA210.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.10
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate with MolForge

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Related Compounds

N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N-(2-chloro-4,6-dimethylphenyl)-4-nitrobenzamide
CID 2673711
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
N-(3-bromo-5-methylphenyl)-4-nitrobenzamide
CID 104938740
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
CID 7925842
2-ethoxy-5-[(4-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 2758762
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891

Frequently Asked Questions

What is the IUPAC name of sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate?
The IUPAC name of sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate (CID 140929345) is sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate.
What is the SMILES notation for sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate?
The canonical SMILES for sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate is Cc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(S(=O)(=O)[O-])c4C)c(C(C)C)c3)c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)[O-])cc2C(C)C)c(C)c1.[Na+].
What is the InChIKey of sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate?
The InChIKey is ZXLPZZCICZCHJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H52N4O9S2.Na/c1-27(2)41-24-36(13-19-43(41)52-47-30(6)21-29(5)22-31(47)7)46(40-18-15-38(26-45(40)64(58,59)60)51-50(55)35-11-16-39(17-12-35)54(56)57)37-14-20-44(42(25-37)28(3)4)53-48-32(8)23-33(9)49(34(48)10)65(61,62)63;/h11-28,52-53H,1-10H3,(H2-,51,55,58,59,60,61,62,63);/q;+1/p-1.
What are the key properties of sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate?
sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate has a molecular weight of 939.10 g/mol, XLogP of 8.26, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4,6-trimethyl-3-[4-[[4-[(4-nitrobenzoyl)amino]-2-sulfonatophenyl]-[3-propan-2-yl-4-(2,4,6-trimethylanilino)phenyl]methyl]-2-propan-2-ylanilino]benzenesulfonate is sourced from PubChem (CID 140929345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).