N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid

C14H27N3O3S — CID 90668256

IUPACN,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid
SMILESCN(C)C(N(C)C)N(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H19N3.C7H8O3S/c1-8(2)7(9(3)4)10(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h7H,1-6H3;2-5H,1H3,(H,8,9,10)
InChIKeyIINGWZXRTHGKBB-UHFFFAOYSA-N
MW317.46 g/mol
LogP1.20
Rot. Bonds4

About N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid

N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid (PubChem CID 90668256) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid
PubChem CID90668256
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC NameN,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid
SMILESCN(C)C(N(C)C)N(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H19N3.C7H8O3S/c1-8(2)7(9(3)4)10(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h7H,1-6H3;2-5H,1H3,(H,8,9,10)
InChIKeyIINGWZXRTHGKBB-UHFFFAOYSA-N
XLogP1.20
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid?
The IUPAC name of N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid (CID 90668256) is N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid.
What is the SMILES notation for N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid?
The canonical SMILES for N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid is CN(C)C(N(C)C)N(C)C.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid?
The InChIKey is IINGWZXRTHGKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N3.C7H8O3S/c1-8(2)7(9(3)4)10(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h7H,1-6H3;2-5H,1H3,(H,8,9,10).
What are the key properties of N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid?
N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid has a molecular weight of 317.46 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N',N",N"-hexamethylmethanetriamine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 90668256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).