(6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C30H33N4O3S+ — CID 137187719

About (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

(6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 137187719) has the molecular formula C30H33N4O3S+ and a molecular weight of 529.69 g/mol. Its IUPAC name is (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

• Compound Name: (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• PubChem CID: 137187719
• Molecular Formula: C30H33N4O3S+
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.23
• IUPAC Name: (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
• SMILES: CCCCOc1ccc2ccccc2c1[C@H]1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SCCCC)n[n+]21
• InChI: InChI=1S/C30H32N4O3S/c1-4-6-18-37-25-17-16-21-12-8-9-13-22(21)26(25)29-33(20(3)35)24-15-11-10-14-23(24)27-28(36)31-30(32-34(27)29)38-19-7-5-2/h8-17,29H,4-7,18-19H2,1-3H3/p+1/t29-/m0/s1
• InChIKey: APCRRIKDISTUHH-LJAQVGFWSA-O
• XLogP: 5.86
• TPSA: 79.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The IUPAC name of (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 137187719) is (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

What is the SMILES notation for (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The canonical SMILES for (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCOc1ccc2ccccc2c1[C@H]1N(C(C)=O)c2ccccc2-c2c(=O)[nH]c(SCCCC)n[n+]21.

What is the InChIKey of (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

The InChIKey is APCRRIKDISTUHH-LJAQVGFWSA-O. The full InChI is InChI=1S/C30H32N4O3S/c1-4-6-18-37-25-17-16-21-12-8-9-13-22(21)26(25)29-33(20(3)35)24-15-11-10-14-23(24)27-28(36)31-30(32-34(27)29)38-19-7-5-2/h8-17,29H,4-7,18-19H2,1-3H3/p+1/t29-/m0/s1.

What are the key properties of (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?

(6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 529.69 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-acetyl-6-(2-butoxynaphthalen-1-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 137187719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).