CID 6331497

C22H20N2NaO11S3 — CID 6331497

IUPAC—
SMILESCOc1ccc(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc(C)nc12.[Na]
InChIInChI=1S/C22H20N2O11S3.Na/c1-11-8-15(21-16(34-2)5-6-17(35-3)22(21)23-11)24-14-4-7-18(37(28,29)30)13-9-12(36(25,26)27)10-19(20(13)14)38(31,32)33;/h4-10H,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33);
InChIKeyHKVOJGOOUJYQHS-UHFFFAOYSA-N
MW607.60 g/mol
LogP2.82
Rot. Bonds7

About CID 6331497

CID 6331497 (PubChem CID 6331497) has the molecular formula C22H20N2NaO11S3 and a molecular weight of 607.60 g/mol.

Molecular Properties

Compound NameCID 6331497
PubChem CID6331497
Molecular FormulaC22H20N2NaO11S3
Molecular Weight607.60 g/mol
Exact Mass607.01
IUPAC Name—
SMILESCOc1ccc(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc(C)nc12.[Na]
InChIInChI=1S/C22H20N2O11S3.Na/c1-11-8-15(21-16(34-2)5-6-17(35-3)22(21)23-11)24-14-4-7-18(37(28,29)30)13-9-12(36(25,26)27)10-19(20(13)14)38(31,32)33;/h4-10H,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33);
InChIKeyHKVOJGOOUJYQHS-UHFFFAOYSA-N
XLogP2.82
TPSA206.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.60
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-[(5,8-dimethoxy-2-methyl-6-nitroquinolin-4-yl)amino]-4,8-disulfonaphthalene-2-sulfonate
CID 90661187
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835
8-[(2-methyl-4-nitrophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335189
8-[(3-aminophenyl)sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332445
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
trisodium;8-aminonaphthalene-1,3,5-trisulfonic acid;hydride
CID 173300680
trisodium;8-[(3-amino-5-methoxycarbonylbenzoyl)amino]naphthalene-1,3,5-trisulfonic acid;hydride
CID 173441698
4-[(8-methoxy-2-methylquinolin-4-yl)amino]benzenesulfonamide
CID 14052838
2-[(8-methoxy-2-methylquinolin-4-yl)amino]phenol
CID 939061
sodium 5-(quinolin-4-ylamino)-4,8-disulfonaphthalene-2-sulfonate
CID 90661164
CID 171342060
CID 171342060
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275

Frequently Asked Questions

What is the IUPAC name of CID 6331497?
The IUPAC name of CID 6331497 (CID 6331497) is not available.
What is the SMILES notation for CID 6331497?
The canonical SMILES for CID 6331497 is COc1ccc(OC)c2c(Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc(C)nc12.[Na].
What is the InChIKey of CID 6331497?
The InChIKey is HKVOJGOOUJYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O11S3.Na/c1-11-8-15(21-16(34-2)5-6-17(35-3)22(21)23-11)24-14-4-7-18(37(28,29)30)13-9-12(36(25,26)27)10-19(20(13)14)38(31,32)33;/h4-10H,1-3H3,(H,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33);.
What are the key properties of CID 6331497?
CID 6331497 has a molecular weight of 607.60 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331497 is sourced from PubChem (CID 6331497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).