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

C20H37Cl2N3O4S — CID 45263830

IUPACN-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
SMILESCc1c(C)c(S(=O)(=O)N(CCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl
InChIInChI=1S/C20H35N3O4S.2ClH/c1-14-15(2)19(16(3)17-8-9-20(4,5)27-18(14)17)28(24,25)23(12-6-10-21)26-13-7-11-22;;/h6-13,21-22H2,1-5H3;2*1H
InChIKeyUEPDITCLVLMXFR-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.18
Rot. Bonds9

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

N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride (PubChem CID 45263830) has the molecular formula C20H37Cl2N3O4S and a molecular weight of 486.51 g/mol. Its IUPAC name is N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
PubChem CID45263830
Molecular FormulaC20H37Cl2N3O4S
Molecular Weight486.51 g/mol
Exact Mass485.19
IUPAC NameN-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
SMILESCc1c(C)c(S(=O)(=O)N(CCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl
InChIInChI=1S/C20H35N3O4S.2ClH/c1-14-15(2)19(16(3)17-8-9-20(4,5)27-18(14)17)28(24,25)23(12-6-10-21)26-13-7-11-22;;/h6-13,21-22H2,1-5H3;2*1H
InChIKeyUEPDITCLVLMXFR-UHFFFAOYSA-N
XLogP3.18
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.18
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-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The IUPAC name of N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride (CID 45263830) is N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride.
What is the SMILES notation for N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The canonical SMILES for N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride is Cc1c(C)c(S(=O)(=O)N(CCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl.
What is the InChIKey of N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The InChIKey is UEPDITCLVLMXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O4S.2ClH/c1-14-15(2)19(16(3)17-8-9-20(4,5)27-18(14)17)28(24,25)23(12-6-10-21)26-13-7-11-22;;/h6-13,21-22H2,1-5H3;2*1H.
What are the key properties of N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride has a molecular weight of 486.51 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropoxy)-N-(3-aminopropyl)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride is sourced from PubChem (CID 45263830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).