1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid

C57H103N7O8S — CID 173366651

IUPAC1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid
SMILESCCCCC(CC)CN1CC(N)CN(C[C@@H](CC)CCCC)C1C.CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1.NS(=O)(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C21H45N3.C8H6O4.C7H7NO4S/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2;1-6-10-12-19(8-3)14-23-16-21(22)17-24(18(23)5)15-20(9-4)13-11-7-2;9-7(10)5-1-2-6(4-3-5)8(11)12;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h19-20H,6-18,22H2,1-5H3;18-21H,6-17,22H2,1-5H3;1-4H,(H,9,10)(H,11,12);1-4H,(H,9,10)(H2,8,11,12)/t;18?,19-,20?,21?;;/m.0../s1
InChIKeyMLRJVLJBPBKDQD-NQUMTSSLSA-N
MW1046.56 g/mol
LogP10.54
Rot. Bonds28

About 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid

1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid (PubChem CID 173366651) has the molecular formula C57H103N7O8S and a molecular weight of 1046.56 g/mol. Its IUPAC name is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid.

Molecular Properties

Compound Name1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid
PubChem CID173366651
Molecular FormulaC57H103N7O8S
Molecular Weight1046.56 g/mol
Exact Mass1045.76
IUPAC Name1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid
SMILESCCCCC(CC)CN1CC(N)CN(C[C@@H](CC)CCCC)C1C.CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1.NS(=O)(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/2C21H45N3.C8H6O4.C7H7NO4S/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2;1-6-10-12-19(8-3)14-23-16-21(22)17-24(18(23)5)15-20(9-4)13-11-7-2;9-7(10)5-1-2-6(4-3-5)8(11)12;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h19-20H,6-18,22H2,1-5H3;18-21H,6-17,22H2,1-5H3;1-4H,(H,9,10)(H,11,12);1-4H,(H,9,10)(H2,8,11,12)/t;18?,19-,20?,21?;;/m.0../s1
InChIKeyMLRJVLJBPBKDQD-NQUMTSSLSA-N
XLogP10.54
TPSA237.06 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001046.56
LogP ≤ 510.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid?
The IUPAC name of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid (CID 173366651) is 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid.
What is the SMILES notation for 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid?
The canonical SMILES for 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid is CCCCC(CC)CN1CC(N)CN(C[C@@H](CC)CCCC)C1C.CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1.NS(=O)(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid?
The InChIKey is MLRJVLJBPBKDQD-NQUMTSSLSA-N. The full InChI is InChI=1S/2C21H45N3.C8H6O4.C7H7NO4S/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2;1-6-10-12-19(8-3)14-23-16-21(22)17-24(18(23)5)15-20(9-4)13-11-7-2;9-7(10)5-1-2-6(4-3-5)8(11)12;8-13(11,12)6-3-1-5(2-4-6)7(9)10/h19-20H,6-18,22H2,1-5H3;18-21H,6-17,22H2,1-5H3;1-4H,(H,9,10)(H,11,12);1-4H,(H,9,10)(H2,8,11,12)/t;18?,19-,20?,21?;;/m.0../s1.
What are the key properties of 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid?
1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid has a molecular weight of 1046.56 g/mol, XLogP of 10.54, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-ethylhexyl)-5-methyl-1,3-diazinan-5-amine;1-(2-ethylhexyl)-3-[(2S)-2-ethylhexyl]-2-methyl-1,3-diazinan-5-amine;4-sulfamoylbenzoic acid;terephthalic acid is sourced from PubChem (CID 173366651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).