N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine

C31H48N2O4S — CID 23224895

IUPACN'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine
SMILESCCCN(CCCCCCNCCc1ccc(S(C)(=O)=O)cc1)C1Cc2ccc(OC)c(OC)c2C(C)C1
InChIInChI=1S/C31H48N2O4S/c1-6-20-33(27-22-24(2)30-26(23-27)13-16-29(36-3)31(30)37-4)21-10-8-7-9-18-32-19-17-25-11-14-28(15-12-25)38(5,34)35/h11-16,24,27,32H,6-10,17-23H2,1-5H3
InChIKeyZORVZNZQBUYZHL-UHFFFAOYSA-N
MW544.80 g/mol
LogP5.63
Rot. Bonds16

About N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine

N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine (PubChem CID 23224895) has the molecular formula C31H48N2O4S and a molecular weight of 544.80 g/mol. Its IUPAC name is N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine.

Molecular Properties

Compound NameN'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine
PubChem CID23224895
Molecular FormulaC31H48N2O4S
Molecular Weight544.80 g/mol
Exact Mass544.33
IUPAC NameN'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine
SMILESCCCN(CCCCCCNCCc1ccc(S(C)(=O)=O)cc1)C1Cc2ccc(OC)c(OC)c2C(C)C1
InChIInChI=1S/C31H48N2O4S/c1-6-20-33(27-22-24(2)30-26(23-27)13-16-29(36-3)31(30)37-4)21-10-8-7-9-18-32-19-17-25-11-14-28(15-12-25)38(5,34)35/h11-16,24,27,32H,6-10,17-23H2,1-5H3
InChIKeyZORVZNZQBUYZHL-UHFFFAOYSA-N
XLogP5.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine?
The IUPAC name of N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine (CID 23224895) is N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine.
What is the SMILES notation for N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine?
The canonical SMILES for N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine is CCCN(CCCCCCNCCc1ccc(S(C)(=O)=O)cc1)C1Cc2ccc(OC)c(OC)c2C(C)C1.
What is the InChIKey of N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine?
The InChIKey is ZORVZNZQBUYZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O4S/c1-6-20-33(27-22-24(2)30-26(23-27)13-16-29(36-3)31(30)37-4)21-10-8-7-9-18-32-19-17-25-11-14-28(15-12-25)38(5,34)35/h11-16,24,27,32H,6-10,17-23H2,1-5H3.
What are the key properties of N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine?
N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine has a molecular weight of 544.80 g/mol, XLogP of 5.63, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,6-dimethoxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(4-methylsulfonylphenyl)ethyl]-N'-propylhexane-1,6-diamine is sourced from PubChem (CID 23224895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).