CID 173448929

C37H30N4Na4O17S4 — CID 173448929

IUPAC—
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(O)c34)c2)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.[Na].[Na].[Na].[Na]
InChIInChI=1S/C37H30N4O17S4.4Na/c1-17-3-5-19(11-23(17)35(44)40-27-7-9-31(61(53,54)55)25-13-21(59(47,48)49)15-29(42)33(25)27)38-37(46)39-20-6-4-18(2)24(12-20)36(45)41-28-8-10-32(62(56,57)58)26-14-22(60(50,51)52)16-30(43)34(26)28;;;;/h3-16,42-43H,1-2H3,(H,40,44)(H,41,45)(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;
InChIKeyWXBMCWGKCXGJPE-UHFFFAOYSA-N
MW1022.89 g/mol
LogP3.63
Rot. Bonds10

About CID 173448929

CID 173448929 (PubChem CID 173448929) has the molecular formula C37H30N4Na4O17S4 and a molecular weight of 1022.89 g/mol.

Molecular Properties

Compound NameCID 173448929
PubChem CID173448929
Molecular FormulaC37H30N4Na4O17S4
Molecular Weight1022.89 g/mol
Exact Mass1022.01
IUPAC Name—
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(O)c34)c2)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.[Na].[Na].[Na].[Na]
InChIInChI=1S/C37H30N4O17S4.4Na/c1-17-3-5-19(11-23(17)35(44)40-27-7-9-31(61(53,54)55)25-13-21(59(47,48)49)15-29(42)33(25)27)38-37(46)39-20-6-4-18(2)24(12-20)36(45)41-28-8-10-32(62(56,57)58)26-14-22(60(50,51)52)16-30(43)34(26)28;;;;/h3-16,42-43H,1-2H3,(H,40,44)(H,41,45)(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;
InChIKeyWXBMCWGKCXGJPE-UHFFFAOYSA-N
XLogP3.63
TPSA357.27 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.89
LogP ≤ 53.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
CID 6331086
CID 6331086
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
CID 171342060
CID 171342060
5-hydroxy-6-[[5-[[2-[3-[(1-hydroxy-5-sulfonaphthalen-2-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689422
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 18431390
4-hydroxy-3-[[5-[[3-[(1-hydroxy-3-sulfonaphthalen-2-yl)carbamoyl]-4-methylphenyl]carbamoylamino]-2-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 54299933

Frequently Asked Questions

What is the IUPAC name of CID 173448929?
The IUPAC name of CID 173448929 (CID 173448929) is not available.
What is the SMILES notation for CID 173448929?
The canonical SMILES for CID 173448929 is Cc1ccc(NC(=O)Nc2ccc(C)c(C(=O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(O)c34)c2)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 173448929?
The InChIKey is WXBMCWGKCXGJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O17S4.4Na/c1-17-3-5-19(11-23(17)35(44)40-27-7-9-31(61(53,54)55)25-13-21(59(47,48)49)15-29(42)33(25)27)38-37(46)39-20-6-4-18(2)24(12-20)36(45)41-28-8-10-32(62(56,57)58)26-14-22(60(50,51)52)16-30(43)34(26)28;;;;/h3-16,42-43H,1-2H3,(H,40,44)(H,41,45)(H2,38,39,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58);;;;.
What are the key properties of CID 173448929?
CID 173448929 has a molecular weight of 1022.89 g/mol, XLogP of 3.63, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173448929 is sourced from PubChem (CID 173448929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).