2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid

C26H26N4O10S2 — CID 129213203

IUPAC2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(C(=O)NCCCCCN)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C26H26N4O10S2/c27-10-2-1-3-11-30-25(31)13-4-5-14(26(32)33)17(12-13)20-15-6-8-18(28)23(41(34,35)36)21(15)40-22-16(20)7-9-19(29)24(22)42(37,38)39/h4-9,12,28H,1-3,10-11,27,29H2,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b28-18+
InChIKeyFOPLROMWQRRRHU-MTDXEUNCSA-N
MW618.65 g/mol
LogP2.32
Rot. Bonds10

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid (PubChem CID 129213203) has the molecular formula C26H26N4O10S2 and a molecular weight of 618.65 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid
PubChem CID129213203
Molecular FormulaC26H26N4O10S2
Molecular Weight618.65 g/mol
Exact Mass618.11
IUPAC Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid
SMILES[H]/N=c1\ccc2c(-c3cc(C(=O)NCCCCCN)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C26H26N4O10S2/c27-10-2-1-3-11-30-25(31)13-4-5-14(26(32)33)17(12-13)20-15-6-8-18(28)23(41(34,35)36)21(15)40-22-16(20)7-9-19(29)24(22)42(37,38)39/h4-9,12,28H,1-3,10-11,27,29H2,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b28-18+
InChIKeyFOPLROMWQRRRHU-MTDXEUNCSA-N
XLogP2.32
TPSA264.17 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 52.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid?
The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid (CID 129213203) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid is [H]/N=c1\ccc2c(-c3cc(C(=O)NCCCCCN)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid?
The InChIKey is FOPLROMWQRRRHU-MTDXEUNCSA-N. The full InChI is InChI=1S/C26H26N4O10S2/c27-10-2-1-3-11-30-25(31)13-4-5-14(26(32)33)17(12-13)20-15-6-8-18(28)23(41(34,35)36)21(15)40-22-16(20)7-9-19(29)24(22)42(37,38)39/h4-9,12,28H,1-3,10-11,27,29H2,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)/b28-18+.
What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid?
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid has a molecular weight of 618.65 g/mol, XLogP of 2.32, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-(5-aminopentylcarbamoyl)benzoic acid is sourced from PubChem (CID 129213203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).