N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide

C37H43N4O5S+ — CID 145224994

About N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide

N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide (PubChem CID 145224994) has the molecular formula C37H43N4O5S+ and a molecular weight of 655.84 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide
• PubChem CID: 145224994
• Molecular Formula: C37H43N4O5S+
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.29
• IUPAC Name: N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide
• SMILES: C#CC[n+]1c2ccccc2c(C(=O)N(CCCC(=O)NCCCCCC(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc21
• InChI: InChI=1S/C37H42N4O5S/c1-5-25-40-32-16-10-8-14-30(32)36(31-15-9-11-17-33(31)40)37(44)41(47(45,46)29-22-20-28(4)21-23-29)26-13-19-34(42)38-24-12-6-7-18-35(43)39-27(2)3/h1,8-11,14-17,20-23,27H,6-7,12-13,18-19,24-26H2,2-4H3,(H-,38,39,42,43)/p+1
• InChIKey: MJOMIOKKIXDGOB-UHFFFAOYSA-O
• XLogP: 5.03
• TPSA: 116.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide?

The IUPAC name of N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide (CID 145224994) is N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide.

What is the SMILES notation for N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide?

The canonical SMILES for N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide is C#CC[n+]1c2ccccc2c(C(=O)N(CCCC(=O)NCCCCCC(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc21.

What is the InChIKey of N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide?

The InChIKey is MJOMIOKKIXDGOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H42N4O5S/c1-5-25-40-32-16-10-8-14-30(32)36(31-15-9-11-17-33(31)40)37(44)41(47(45,46)29-22-20-28(4)21-23-29)26-13-19-34(42)38-24-12-6-7-18-35(43)39-27(2)3/h1,8-11,14-17,20-23,27H,6-7,12-13,18-19,24-26H2,2-4H3,(H-,38,39,42,43)/p+1.

What are the key properties of N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide?

N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide has a molecular weight of 655.84 g/mol, XLogP of 5.03, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide is sourced from PubChem (CID 145224994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).