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

C22H41Cl2N3O4S — CID 45264064

IUPACN-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
SMILESCc1c(C)c(S(=O)(=O)N(CCCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl
InChIInChI=1S/C22H39N3O4S.2ClH/c1-16-17(2)21(18(3)19-10-11-22(4,5)29-20(16)19)30(26,27)25(28-15-9-13-24)14-8-6-7-12-23;;/h6-15,23-24H2,1-5H3;2*1H
InChIKeyUAWCXPKZNCVVPM-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.96
Rot. Bonds11

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

N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride (PubChem CID 45264064) has the molecular formula C22H41Cl2N3O4S and a molecular weight of 514.56 g/mol. Its IUPAC name is N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
PubChem CID45264064
Molecular FormulaC22H41Cl2N3O4S
Molecular Weight514.56 g/mol
Exact Mass513.22
IUPAC NameN-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
SMILESCc1c(C)c(S(=O)(=O)N(CCCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl
InChIInChI=1S/C22H39N3O4S.2ClH/c1-16-17(2)21(18(3)19-10-11-22(4,5)29-20(16)19)30(26,27)25(28-15-9-13-24)14-8-6-7-12-23;;/h6-15,23-24H2,1-5H3;2*1H
InChIKeyUAWCXPKZNCVVPM-UHFFFAOYSA-N
XLogP3.96
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.96
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-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The IUPAC name of N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride (CID 45264064) is N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride.
What is the SMILES notation for N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The canonical SMILES for N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride is Cc1c(C)c(S(=O)(=O)N(CCCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl.
What is the InChIKey of N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The InChIKey is UAWCXPKZNCVVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O4S.2ClH/c1-16-17(2)21(18(3)19-10-11-22(4,5)29-20(16)19)30(26,27)25(28-15-9-13-24)14-8-6-7-12-23;;/h6-15,23-24H2,1-5H3;2*1H.
What are the key properties of N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride has a molecular weight of 514.56 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride is sourced from PubChem (CID 45264064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).