ACID BLACK 41 (C.I. 20480)

C22H16N6Na3O12S3 — CID 137228286

IUPAC—
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)c12.[Na].[Na].[Na]
InChIInChI=1S/C22H16N6O12S3.3Na/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34;;;/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/b26-24+,27-25+;;;
InChIKeyRUPCJASELGMUEN-CGBHJVKRSA-N
MW721.57 g/mol
LogP3.46
Rot. Bonds8

About ACID BLACK 41 (C.I. 20480)

ACID BLACK 41 (C.I. 20480) (PubChem CID 137228286) has the molecular formula C22H16N6Na3O12S3 and a molecular weight of 721.57 g/mol.

Molecular Properties

Compound NameACID BLACK 41 (C.I. 20480)
PubChem CID137228286
Molecular FormulaC22H16N6Na3O12S3
Molecular Weight721.57 g/mol
Exact Mass720.97
IUPAC Name—
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)c12.[Na].[Na].[Na]
InChIInChI=1S/C22H16N6O12S3.3Na/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34;;;/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/b26-24+,27-25+;;;
InChIKeyRUPCJASELGMUEN-CGBHJVKRSA-N
XLogP3.46
TPSA301.94 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.57
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 137242219
CID 137242219
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
2-[[4-[4-[[8-amino-1-hydroxy-7-[(4-nitrophenyl)diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]-5-hydroxybenzoic acid
CID 135968934
sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422237
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089
5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
CID 159274749
disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162

Frequently Asked Questions

What is the IUPAC name of ACID BLACK 41 (C.I. 20480)?
The IUPAC name of ACID BLACK 41 (C.I. 20480) (CID 137228286) is not available.
What is the SMILES notation for ACID BLACK 41 (C.I. 20480)?
The canonical SMILES for ACID BLACK 41 (C.I. 20480) is Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)O)cc3)c(O)c12.[Na].[Na].[Na].
What is the InChIKey of ACID BLACK 41 (C.I. 20480)?
The InChIKey is RUPCJASELGMUEN-CGBHJVKRSA-N. The full InChI is InChI=1S/C22H16N6O12S3.3Na/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34;;;/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/b26-24+,27-25+;;;.
What are the key properties of ACID BLACK 41 (C.I. 20480)?
ACID BLACK 41 (C.I. 20480) has a molecular weight of 721.57 g/mol, XLogP of 3.46, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ACID BLACK 41 (C.I. 20480) is sourced from PubChem (CID 137228286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).