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

C23H43Cl2N3O4S — CID 45259525

IUPACN-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
SMILESCc1c(C)c(S(=O)(=O)N(CCCCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl
InChIInChI=1S/C23H41N3O4S.2ClH/c1-17-18(2)22(19(3)20-11-12-23(4,5)30-21(17)20)31(27,28)26(29-16-10-14-25)15-9-7-6-8-13-24;;/h6-16,24-25H2,1-5H3;2*1H
InChIKeyFDRINBNOSHFWGN-UHFFFAOYSA-N
MW528.59 g/mol
LogP4.35
Rot. Bonds12

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

N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride (PubChem CID 45259525) has the molecular formula C23H43Cl2N3O4S and a molecular weight of 528.59 g/mol. Its IUPAC name is N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
PubChem CID45259525
Molecular FormulaC23H43Cl2N3O4S
Molecular Weight528.59 g/mol
Exact Mass527.24
IUPAC NameN-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride
SMILESCc1c(C)c(S(=O)(=O)N(CCCCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl
InChIInChI=1S/C23H41N3O4S.2ClH/c1-17-18(2)22(19(3)20-11-12-23(4,5)30-21(17)20)31(27,28)26(29-16-10-14-25)15-9-7-6-8-13-24;;/h6-16,24-25H2,1-5H3;2*1H
InChIKeyFDRINBNOSHFWGN-UHFFFAOYSA-N
XLogP4.35
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.35
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-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The IUPAC name of N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride (CID 45259525) is N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride.
What is the SMILES notation for N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The canonical SMILES for N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride is Cc1c(C)c(S(=O)(=O)N(CCCCCCN)OCCCN)c(C)c2c1OC(C)(C)CC2.Cl.Cl.
What is the InChIKey of N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
The InChIKey is FDRINBNOSHFWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O4S.2ClH/c1-17-18(2)22(19(3)20-11-12-23(4,5)30-21(17)20)31(27,28)26(29-16-10-14-25)15-9-7-6-8-13-24;;/h6-16,24-25H2,1-5H3;2*1H.
What are the key properties of N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride?
N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride has a molecular weight of 528.59 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-N-(3-aminopropoxy)-2,2,5,7,8-pentamethyl-3,4-dihydrochromene-6-sulfonamide;dihydrochloride is sourced from PubChem (CID 45259525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).