1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid

C35H27N10O12S3+ — CID 136797997

About 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid

1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid (PubChem CID 136797997) has the molecular formula C35H27N10O12S3+ and a molecular weight of 875.86 g/mol. Its IUPAC name is 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid.

Molecular Properties

• Compound Name: 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid
• PubChem CID: 136797997
• Molecular Formula: C35H27N10O12S3+
• Molecular Weight: 875.86 g/mol
• Exact Mass: 875.10
• IUPAC Name: 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid
• SMILES: [H]/N=C(\O)c1ccc[n+](-c2n/c(=N\[H])[nH]/c(=N\c3ccc(Nc4ccc(Nc5cc(S(=O)(=O)O)c(N)c6c5C(=O)c5ccccc5C6=O)cc4S(=O)(=O)O)cc3S(=O)(=O)O)[nH]2)c1
• InChI: InChI=1S/C35H26N10O12S3/c36-29-26(60(55,56)57)14-23(27-28(29)31(47)20-6-2-1-5-19(20)30(27)46)40-18-7-9-21(24(13-18)58(49,50)51)39-17-8-10-22(25(12-17)59(52,53)54)41-34-42-33(38)43-35(44-34)45-11-3-4-16(15-45)32(37)48/h1-15H,(H11-,36,37,38,39,40,41,42,43,44,46,47,48,49,50,51,52,53,54,55,56,57)/p+1
• InChIKey: UOJKMSDGASRDEX-UHFFFAOYSA-O
• XLogP: 2.19
• TPSA: 375.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.86
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid?

The IUPAC name of 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid (CID 136797997) is 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid.

What is the SMILES notation for 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid?

The canonical SMILES for 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid is [H]/N=C(\O)c1ccc[n+](-c2n/c(=N\[H])[nH]/c(=N\c3ccc(Nc4ccc(Nc5cc(S(=O)(=O)O)c(N)c6c5C(=O)c5ccccc5C6=O)cc4S(=O)(=O)O)cc3S(=O)(=O)O)[nH]2)c1.

What is the InChIKey of 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid?

The InChIKey is UOJKMSDGASRDEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H26N10O12S3/c36-29-26(60(55,56)57)14-23(27-28(29)31(47)20-6-2-1-5-19(20)30(27)46)40-18-7-9-21(24(13-18)58(49,50)51)39-17-8-10-22(25(12-17)59(52,53)54)41-34-42-33(38)43-35(44-34)45-11-3-4-16(15-45)32(37)48/h1-15H,(H11-,36,37,38,39,40,41,42,43,44,46,47,48,49,50,51,52,53,54,55,56,57)/p+1.

What are the key properties of 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid?

1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid has a molecular weight of 875.86 g/mol, XLogP of 2.19, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-2-sulfophenyl]imino-4-imino-1H-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboximidic acid is sourced from PubChem (CID 136797997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).