CID 131850944

C37H30N4Na4O15S4 — CID 131850944

IUPAC—
SMILESCc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)cc1NC(=O)Nc1cc(C(=O)Nc2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)ccc1C.[Na].[Na].[Na].[Na]
InChIInChI=1S/C37H30N4O15S4.4Na/c1-19-3-5-23(35(42)38-33-17-27(59(51,52)53)11-21-7-9-25(15-29(21)33)57(45,46)47)13-31(19)40-37(44)41-32-14-24(6-4-20(32)2)36(43)39-34-18-28(60(54,55)56)12-22-8-10-26(16-30(22)34)58(48,49)50;;;;/h3-18H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;
InChIKeyWCJLLDQTPACQFE-UHFFFAOYSA-N
MW990.89 g/mol
LogP4.22
Rot. Bonds10

About CID 131850944

CID 131850944 (PubChem CID 131850944) has the molecular formula C37H30N4Na4O15S4 and a molecular weight of 990.89 g/mol.

Molecular Properties

Compound NameCID 131850944
PubChem CID131850944
Molecular FormulaC37H30N4Na4O15S4
Molecular Weight990.89 g/mol
Exact Mass990.02
IUPAC Name—
SMILESCc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)cc1NC(=O)Nc1cc(C(=O)Nc2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)ccc1C.[Na].[Na].[Na].[Na]
InChIInChI=1S/C37H30N4O15S4.4Na/c1-19-3-5-23(35(42)38-33-17-27(59(51,52)53)11-21-7-9-25(15-29(21)33)57(45,46)47)13-31(19)40-37(44)41-32-14-24(6-4-20(32)2)36(43)39-34-18-28(60(54,55)56)12-22-8-10-26(16-30(22)34)58(48,49)50;;;;/h3-18H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;
InChIKeyWCJLLDQTPACQFE-UHFFFAOYSA-N
XLogP4.22
TPSA316.81 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.89
LogP ≤ 54.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6-[5-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)amino]-4-methylbenzoyl]carbamoylcarbamoyl]-2-methylanilino]naphthalene-2-sulfonic acid
CID 20564540
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
8-[[4-methyl-3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]-5-nitrobenzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 23346030
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
8-[[3-[(3-amino-4-methylbenzoyl)amino]-4-methylphenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23332438
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-2-sulfonic acid
CID 23348120
[4-[(8-hydroxy-7-methyl-3-sulfonaphthalen-1-yl)carbamoyl]phenyl]azanide;yttrium
CID 59885751
8-hydroxy-7-[(3-methyl-4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348333
5-hydroxy-6-[[3-[[3-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 20564527
3,4-dichloro-N-(2-methyl-5-methylsulfonylphenyl)benzamide
CID 27990929
5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698
4-[(3-amino-4-methylbenzoyl)amino]-3-chlorobenzenesulfonic acid
CID 21491240

Frequently Asked Questions

What is the IUPAC name of CID 131850944?
The IUPAC name of CID 131850944 (CID 131850944) is not available.
What is the SMILES notation for CID 131850944?
The canonical SMILES for CID 131850944 is Cc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)cc1NC(=O)Nc1cc(C(=O)Nc2cc(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)ccc1C.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 131850944?
The InChIKey is WCJLLDQTPACQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O15S4.4Na/c1-19-3-5-23(35(42)38-33-17-27(59(51,52)53)11-21-7-9-25(15-29(21)33)57(45,46)47)13-31(19)40-37(44)41-32-14-24(6-4-20(32)2)36(43)39-34-18-28(60(54,55)56)12-22-8-10-26(16-30(22)34)58(48,49)50;;;;/h3-18H,1-2H3,(H,38,42)(H,39,43)(H2,40,41,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;.
What are the key properties of CID 131850944?
CID 131850944 has a molecular weight of 990.89 g/mol, XLogP of 4.22, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131850944 is sourced from PubChem (CID 131850944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).