2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

C27H27N5O6 — CID 176546025

About 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 176546025) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
• PubChem CID: 176546025
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
• SMILES: O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H]/N=C(\N)N=C(N)N(C)C
• InChI: InChI=1S/C23H16O6.C4H11N5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-9(2)4(7)8-3(5)6/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-2H3,(H5,5,6,7,8)
• InChIKey: MBRKWIDGYNJPOT-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 206.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?

The IUPAC name of 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 176546025) is 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid.

What is the SMILES notation for 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?

The canonical SMILES for 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H]/N=C(\N)N=C(N)N(C)C.

What is the InChIKey of 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?

The InChIKey is MBRKWIDGYNJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.C4H11N5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-9(2)4(7)8-3(5)6/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-2H3,(H5,5,6,7,8).

What are the key properties of 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?

2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 517.54 g/mol, XLogP of 3.15, 4 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbamimidoyl-1,1-dimethylguanidine;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 176546025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).