7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline

C23H26N4O9S3 — CID 142009083

IUPAC7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
SMILESCc1ccc(N)cc1.Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1ccc(N)cc1
InChIInChI=1S/C10H9NO9S3.C7H9N.C6H8N2/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;1-6-2-4-7(8)5-3-6;7-5-1-2-6(8)4-3-5/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2-5H,8H2,1H3;1-4H,7-8H2
InChIKeyVGXMLNDHCIPWCM-UHFFFAOYSA-N
MW598.68 g/mol
LogP2.59
Rot. Bonds3

About 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline

7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline (PubChem CID 142009083) has the molecular formula C23H26N4O9S3 and a molecular weight of 598.68 g/mol. Its IUPAC name is 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline.

Molecular Properties

Compound Name7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
PubChem CID142009083
Molecular FormulaC23H26N4O9S3
Molecular Weight598.68 g/mol
Exact Mass598.09
IUPAC Name7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline
SMILESCc1ccc(N)cc1.Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1ccc(N)cc1
InChIInChI=1S/C10H9NO9S3.C7H9N.C6H8N2/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;1-6-2-4-7(8)5-3-6;7-5-1-2-6(8)4-3-5/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2-5H,8H2,1H3;1-4H,7-8H2
InChIKeyVGXMLNDHCIPWCM-UHFFFAOYSA-N
XLogP2.59
TPSA267.19 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 52.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

7-aminonaphthalene-1,3,5-trisulfonic acid;3-methylaniline
CID 159292475
2-aminobenzene-1,4-disulfonic acid;7-aminonaphthalene-1,3,5-trisulfonic acid
CID 88708500
7-aminonaphthalene-1,3,5-trisulfonic acid;7-aminonaphthalene-1,3,6-trisulfonic acid
CID 88742909
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
3,7-diaminonaphthalene-1-sulfonic acid
CID 18431403
methanesulfonic acid;4-methylaniline
CID 175567140
4-methylbenzenesulfonic acid
CID 157221593
CID 159296954
CID 159296954
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435
3,4-diaminonaphthalene-1,7-disulfonic acid
CID 174341204
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline?
The IUPAC name of 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline (CID 142009083) is 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline.
What is the SMILES notation for 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline?
The canonical SMILES for 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline is Cc1ccc(N)cc1.Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.Nc1ccc(N)cc1.
What is the InChIKey of 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline?
The InChIKey is VGXMLNDHCIPWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO9S3.C7H9N.C6H8N2/c11-5-1-7-8(9(2-5)22(15,16)17)3-6(21(12,13)14)4-10(7)23(18,19)20;1-6-2-4-7(8)5-3-6;7-5-1-2-6(8)4-3-5/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20);2-5H,8H2,1H3;1-4H,7-8H2.
What are the key properties of 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline?
7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline has a molecular weight of 598.68 g/mol, XLogP of 2.59, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminonaphthalene-1,3,5-trisulfonic acid;benzene-1,4-diamine;4-methylaniline is sourced from PubChem (CID 142009083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).