N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride

C21H39Cl2N3O4S — CID 45263967

IUPACN-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
SMILESCc1c(C)c(S(=O)(=O)N(CCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl
InChIInChI=1S/C21H37N3O4S.2ClH/c1-15-16(2)20(17(3)18-9-10-21(4,5)28-19(15)18)29(25,26)24(13-7-6-11-22)27-14-8-12-23;;/h6-14,22-23H2,1-5H3;2*1H
InChIKeyODSGRBKCUOZYCT-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.57
Rot. Bonds10

About N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride

N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride (PubChem CID 45263967) has the molecular formula C21H39Cl2N3O4S and a molecular weight of 500.53 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
PubChem CID45263967
Molecular FormulaC21H39Cl2N3O4S
Molecular Weight500.53 g/mol
Exact Mass499.20
IUPAC NameN-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
SMILESCc1c(C)c(S(=O)(=O)N(CCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl
InChIInChI=1S/C21H37N3O4S.2ClH/c1-15-16(2)20(17(3)18-9-10-21(4,5)28-19(15)18)29(25,26)24(13-7-6-11-22)27-14-8-12-23;;/h6-14,22-23H2,1-5H3;2*1H
InChIKeyODSGRBKCUOZYCT-UHFFFAOYSA-N
XLogP3.57
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The IUPAC name of N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride (CID 45263967) is N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The canonical SMILES for N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride is Cc1c(C)c(S(=O)(=O)N(CCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl.
What is the InChIKey of N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The InChIKey is ODSGRBKCUOZYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O4S.2ClH/c1-15-16(2)20(17(3)18-9-10-21(4,5)28-19(15)18)29(25,26)24(13-7-6-11-22)27-14-8-12-23;;/h6-14,22-23H2,1-5H3;2*1H.
What are the key properties of N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride has a molecular weight of 500.53 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride is sourced from PubChem (CID 45263967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).