N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide

C24H39N3O2S — CID 70054324

IUPACN-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
SMILESCCCCCCC(N)CCN(CCCCCC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C24H39N3O2S/c1-3-5-7-9-13-22(25)16-19-27(18-10-8-6-4-2)30(28,29)24-14-11-12-21-20-26-17-15-23(21)24/h11-12,14-15,17,20,22H,3-10,13,16,18-19,25H2,1-2H3
InChIKeyNWAXREHJRGDAEQ-UHFFFAOYSA-N
MW433.66 g/mol
LogP5.49
Rot. Bonds15

About N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide

N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide (PubChem CID 70054324) has the molecular formula C24H39N3O2S and a molecular weight of 433.66 g/mol. Its IUPAC name is N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
PubChem CID70054324
Molecular FormulaC24H39N3O2S
Molecular Weight433.66 g/mol
Exact Mass433.28
IUPAC NameN-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide
SMILESCCCCCCC(N)CCN(CCCCCC)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C24H39N3O2S/c1-3-5-7-9-13-22(25)16-19-27(18-10-8-6-4-2)30(28,29)24-14-11-12-21-20-26-17-15-23(21)24/h11-12,14-15,17,20,22H,3-10,13,16,18-19,25H2,1-2H3
InChIKeyNWAXREHJRGDAEQ-UHFFFAOYSA-N
XLogP5.49
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326788
N-(3-aminopropyl)-N-hexylisoquinoline-5-sulfonamide
CID 14326787
N-hexyl-N-(2-oxobutyl)isoquinoline-5-sulfonamide
CID 21278393
N-(1-aminohexan-2-yl)-N-hexylisoquinoline-5-sulfonamide
CID 14326799
N-hexyl-N-(1-hydroxyhexan-2-yl)isoquinoline-5-sulfonamide
CID 21278295
N-hexyl-N-(2-oxodecyl)isoquinoline-5-sulfonamide
CID 21278414
N-(3-amino-2-methylpropyl)-N-propylisoquinoline-5-sulfonamide
CID 14326802
N-(3-aminopropyl)-N-(3-phenylpropyl)isoquinoline-5-sulfonamide;hydrochloride
CID 11293051
N-(4-aminobutyl)-N-(2-phenylsulfanylethyl)isoquinoline-5-sulfonamide
CID 71376942
N-(4-aminobutyl)-N-(2-cyclopentylethyl)isoquinoline-5-sulfonamide
CID 71376939
1-chloropentyl isoquinoline-5-sulfonate
CID 174951174
N-butyl-N-(2-chloroethyl)naphthalene-1-sulfonamide
CID 114795610

Frequently Asked Questions

What is the IUPAC name of N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide?
The IUPAC name of N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide (CID 70054324) is N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide?
The canonical SMILES for N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide is CCCCCCC(N)CCN(CCCCCC)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide?
The InChIKey is NWAXREHJRGDAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2S/c1-3-5-7-9-13-22(25)16-19-27(18-10-8-6-4-2)30(28,29)24-14-11-12-21-20-26-17-15-23(21)24/h11-12,14-15,17,20,22H,3-10,13,16,18-19,25H2,1-2H3.
What are the key properties of N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide?
N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide has a molecular weight of 433.66 g/mol, XLogP of 5.49, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminononyl)-N-hexylisoquinoline-5-sulfonamide is sourced from PubChem (CID 70054324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).