2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine

C28H37N12+ — CID 90463218

IUPAC2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine
SMILESCNCCN.C[N+](CCN)(Cc1cn[nH]c1-c1cccc2[nH]ncc12)Cc1cn[nH]c1-c1cccc2[nH]ncc12
InChIInChI=1S/C25H27N10.C3H10N2/c1-35(9-8-26,14-16-10-27-33-24(16)18-4-2-6-22-20(18)12-29-31-22)15-17-11-28-34-25(17)19-5-3-7-23-21(19)13-30-32-23;1-5-3-2-4/h2-7,10-13H,8-9,14-15,26H2,1H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32);5H,2-4H2,1H3/q+1;
InChIKeyMNJYKCNRQPKMGZ-UHFFFAOYSA-N
MW541.69 g/mol
LogP2.49
Rot. Bonds10

About 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine

2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine (PubChem CID 90463218) has the molecular formula C28H37N12+ and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine.

Molecular Properties

Compound Name2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine
PubChem CID90463218
Molecular FormulaC28H37N12+
Molecular Weight541.69 g/mol
Exact Mass541.33
IUPAC Name2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine
SMILESCNCCN.C[N+](CCN)(Cc1cn[nH]c1-c1cccc2[nH]ncc12)Cc1cn[nH]c1-c1cccc2[nH]ncc12
InChIInChI=1S/C25H27N10.C3H10N2/c1-35(9-8-26,14-16-10-27-33-24(16)18-4-2-6-22-20(18)12-29-31-22)15-17-11-28-34-25(17)19-5-3-7-23-21(19)13-30-32-23;1-5-3-2-4/h2-7,10-13H,8-9,14-15,26H2,1H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32);5H,2-4H2,1H3/q+1;
InChIKeyMNJYKCNRQPKMGZ-UHFFFAOYSA-N
XLogP2.49
TPSA178.79 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 52.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine?
The IUPAC name of 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine (CID 90463218) is 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine.
What is the SMILES notation for 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine?
The canonical SMILES for 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine is CNCCN.C[N+](CCN)(Cc1cn[nH]c1-c1cccc2[nH]ncc12)Cc1cn[nH]c1-c1cccc2[nH]ncc12.
What is the InChIKey of 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine?
The InChIKey is MNJYKCNRQPKMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N10.C3H10N2/c1-35(9-8-26,14-16-10-27-33-24(16)18-4-2-6-22-20(18)12-29-31-22)15-17-11-28-34-25(17)19-5-3-7-23-21(19)13-30-32-23;1-5-3-2-4/h2-7,10-13H,8-9,14-15,26H2,1H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32);5H,2-4H2,1H3/q+1;.
What are the key properties of 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine?
2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine has a molecular weight of 541.69 g/mol, XLogP of 2.49, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl-bis[[5-(1H-indazol-4-yl)-1H-pyrazol-4-yl]methyl]-methylazanium;N'-methylethane-1,2-diamine is sourced from PubChem (CID 90463218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).