tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate

C21H12N2Na4O13S4 — CID 163914279

IUPACtetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate
SMILESO=C(Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12)Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H16N2O13S4.4Na/c24-21(22-17-5-7-19(39(31,32)33)13-3-1-11(9-15(13)17)37(25,26)27)23-18-6-8-20(40(34,35)36)14-4-2-12(10-16(14)18)38(28,29)30;;;;/h1-10H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4
InChIKeyQUWHUTQVJSBQGI-UHFFFAOYSA-J
MW720.56 g/mol
LogP-10.73
Rot. Bonds6

About tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate

tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate (PubChem CID 163914279) has the molecular formula C21H12N2Na4O13S4 and a molecular weight of 720.56 g/mol. Its IUPAC name is tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate.

Molecular Properties

Compound Nametetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate
PubChem CID163914279
Molecular FormulaC21H12N2Na4O13S4
Molecular Weight720.56 g/mol
Exact Mass719.88
IUPAC Nametetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate
SMILESO=C(Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12)Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C21H16N2O13S4.4Na/c24-21(22-17-5-7-19(39(31,32)33)13-3-1-11(9-15(13)17)37(25,26)27)23-18-6-8-20(40(34,35)36)14-4-2-12(10-16(14)18)38(28,29)30;;;;/h1-10H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4
InChIKeyQUWHUTQVJSBQGI-UHFFFAOYSA-J
XLogP-10.73
TPSA269.93 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.56
LogP ≤ 5-10.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

trisodium;4-[(4-nitro-2-sulfonatobenzoyl)amino]naphthalene-1,6-disulfonate
CID 158129218
sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate
CID 54719017
4-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(4-sulfonatonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonate
CID 10234948
tetrasodium;8-[(4-amino-2-sulfonatobenzoyl)amino]naphthalene-1,3,5-trisulfonate
CID 158915536
trisodium;2,5-disulfonatobenzoate
CID 45357667
disodium;4-(carbamoylamino)naphthalene-2,7-disulfonate
CID 87591191
disodium;naphthalene-1,6-disulfonate
CID 45358177
tetrasodium;6-[[7-[(5,8-disulfonatonaphthalen-2-yl)carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,4-disulfonate
CID 21053612
4-[(4-amino-2-sulfobenzoyl)amino]naphthalene-1,6-disulfonic acid
CID 23335888
hexasodium;8-[[4-propan-2-yl-3-[[3-[[3-[[2-propan-2-yl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
CID 10080218
tetrasodium;4-acetamido-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate
CID 170839376
tripotassium;naphthalene-1,3,5-trisulfonate
CID 22486367

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate?
The IUPAC name of tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate (CID 163914279) is tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate.
What is the SMILES notation for tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate?
The canonical SMILES for tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate is O=C(Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12)Nc1ccc(S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate?
The InChIKey is QUWHUTQVJSBQGI-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H16N2O13S4.4Na/c24-21(22-17-5-7-19(39(31,32)33)13-3-1-11(9-15(13)17)37(25,26)27)23-18-6-8-20(40(34,35)36)14-4-2-12(10-16(14)18)38(28,29)30;;;;/h1-10H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate?
tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate has a molecular weight of 720.56 g/mol, XLogP of -10.73, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate is sourced from PubChem (CID 163914279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).