CID 86736206

C28H19N3Na4O16S4 — CID 86736206

IUPAC—
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc([N+](=O)[O-])c1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C28H19N3O16S4.4Na/c32-27(29-18-1-3-23-14(6-18)10-21(48(36,37)38)12-25(23)50(42,43)44)16-5-17(9-20(8-16)31(34)35)28(33)30-19-2-4-24-15(7-19)11-22(49(39,40)41)13-26(24)51(45,46)47;;;;/h1-13H,(H,29,32)(H,30,33)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;
InChIKeyIGOZGUBSIMVXRH-UHFFFAOYSA-N
MW873.69 g/mol
LogP1.87
Rot. Bonds9

About CID 86736206

CID 86736206 (PubChem CID 86736206) has the molecular formula C28H19N3Na4O16S4 and a molecular weight of 873.69 g/mol.

Molecular Properties

Compound NameCID 86736206
PubChem CID86736206
Molecular FormulaC28H19N3Na4O16S4
Molecular Weight873.69 g/mol
Exact Mass872.92
IUPAC Name—
SMILESO=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc([N+](=O)[O-])c1.[Na].[Na].[Na].[Na]
InChIInChI=1S/C28H19N3O16S4.4Na/c32-27(29-18-1-3-23-14(6-18)10-21(48(36,37)38)12-25(23)50(42,43)44)16-5-17(9-20(8-16)31(34)35)28(33)30-19-2-4-24-15(7-19)11-22(49(39,40)41)13-26(24)51(45,46)47;;;;/h1-13H,(H,29,32)(H,30,33)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;
InChIKeyIGOZGUBSIMVXRH-UHFFFAOYSA-N
XLogP1.87
TPSA318.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.69
LogP ≤ 51.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 88804635
6-[[3-[(5,7-disulfonaphthalen-2-yl)carbamoyl]-5-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 21053589
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
CID 173449567
CID 173449567
8-[(4-nitrobenzoyl)amino]naphthalene-1,3,6-trisulfonic acid
CID 23335920
CID 70615376
CID 70615376
4-hydroxy-6-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 88780476
6-[[7-[[5-sulfo-7-(trioxidanylsulfanyl)naphthalen-2-yl]carbamoyl]naphthalene-2-carbonyl]amino]naphthalene-1,3-disulfonic acid
CID 21053607
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
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
5-[[3-carbamoyl-5-[(4-nitrobenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031709

Frequently Asked Questions

What is the IUPAC name of CID 86736206?
The IUPAC name of CID 86736206 (CID 86736206) is not available.
What is the SMILES notation for CID 86736206?
The canonical SMILES for CID 86736206 is O=C(Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1)c1cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)cc([N+](=O)[O-])c1.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 86736206?
The InChIKey is IGOZGUBSIMVXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O16S4.4Na/c32-27(29-18-1-3-23-14(6-18)10-21(48(36,37)38)12-25(23)50(42,43)44)16-5-17(9-20(8-16)31(34)35)28(33)30-19-2-4-24-15(7-19)11-22(49(39,40)41)13-26(24)51(45,46)47;;;;/h1-13H,(H,29,32)(H,30,33)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;.
What are the key properties of CID 86736206?
CID 86736206 has a molecular weight of 873.69 g/mol, XLogP of 1.87, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 86736206 is sourced from PubChem (CID 86736206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).