N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide

C24H28N3O4S+ — CID 11157496

IUPACN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
SMILESC[N+]1(CCCNS(=O)(=O)c2ccc3c(c2)Cc2c-3[nH]c(=O)c3ccccc23)CCOCC1
InChIInChI=1S/C24H27N3O4S/c1-27(11-13-31-14-12-27)10-4-9-25-32(29,30)18-7-8-19-17(15-18)16-22-20-5-2-3-6-21(20)24(28)26-23(19)22/h2-3,5-8,15,25H,4,9-14,16H2,1H3/p+1
InChIKeyBIPVHJOPOSRWRU-UHFFFAOYSA-O
MW454.57 g/mol
LogP2.24
Rot. Bonds6

About N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide

N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide (PubChem CID 11157496) has the molecular formula C24H28N3O4S+ and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
PubChem CID11157496
Molecular FormulaC24H28N3O4S+
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC NameN-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide
SMILESC[N+]1(CCCNS(=O)(=O)c2ccc3c(c2)Cc2c-3[nH]c(=O)c3ccccc23)CCOCC1
InChIInChI=1S/C24H27N3O4S/c1-27(11-13-31-14-12-27)10-4-9-25-32(29,30)18-7-8-19-17(15-18)16-22-20-5-2-3-6-21(20)24(28)26-23(19)22/h2-3,5-8,15,25H,4,9-14,16H2,1H3/p+1
InChIKeyBIPVHJOPOSRWRU-UHFFFAOYSA-O
XLogP2.24
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide?
The IUPAC name of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide (CID 11157496) is N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide.
What is the SMILES notation for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide?
The canonical SMILES for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide is C[N+]1(CCCNS(=O)(=O)c2ccc3c(c2)Cc2c-3[nH]c(=O)c3ccccc23)CCOCC1.
What is the InChIKey of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide?
The InChIKey is BIPVHJOPOSRWRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27N3O4S/c1-27(11-13-31-14-12-27)10-4-9-25-32(29,30)18-7-8-19-17(15-18)16-22-20-5-2-3-6-21(20)24(28)26-23(19)22/h2-3,5-8,15,25H,4,9-14,16H2,1H3/p+1.
What are the key properties of N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide?
N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide has a molecular weight of 454.57 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-5-oxo-6,11-dihydroindeno[1,2-c]isoquinoline-9-sulfonamide is sourced from PubChem (CID 11157496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).