N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine

C22H36N2O — CID 575337

IUPACN-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC1CC2(C)Oc3ccccc3CC2C(C)C1CNCCCN(C)C
InChIInChI=1S/C22H36N2O/c1-16-14-22(3)20(13-18-9-6-7-10-21(18)25-22)17(2)19(16)15-23-11-8-12-24(4)5/h6-7,9-10,16-17,19-20,23H,8,11-15H2,1-5H3
InChIKeyLNUAAHAFERZTED-UHFFFAOYSA-N
MW344.54 g/mol
LogP3.83
Rot. Bonds6

About N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine

N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 575337) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID575337
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC NameN-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCC1CC2(C)Oc3ccccc3CC2C(C)C1CNCCCN(C)C
InChIInChI=1S/C22H36N2O/c1-16-14-22(3)20(13-18-9-6-7-10-21(18)25-22)17(2)19(16)15-23-11-8-12-24(4)5/h6-7,9-10,16-17,19-20,23H,8,11-15H2,1-5H3
InChIKeyLNUAAHAFERZTED-UHFFFAOYSA-N
XLogP3.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine (CID 575337) is N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine is CC1CC2(C)Oc3ccccc3CC2C(C)C1CNCCCN(C)C.
What is the InChIKey of N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is LNUAAHAFERZTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O/c1-16-14-22(3)20(13-18-9-6-7-10-21(18)25-22)17(2)19(16)15-23-11-8-12-24(4)5/h6-7,9-10,16-17,19-20,23H,8,11-15H2,1-5H3.
What are the key properties of N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine?
N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 344.54 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3,4a-trimethyl-1,2,3,4,9,9a-hexahydroxanthen-2-yl)methyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 575337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).