1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

C18H23N9O4S2 — CID 139269267

IUPAC1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C18H23N9O4S2/c19-8-9-22-33(30,31)13-6-5-11(12-3-1-2-10-4-7-14(20)23-16(10)12)15(17(13)32(21,28)29)18-24-26-27-25-18/h1-7,18,22,24-27H,8-9,19H2,(H2,20,23)(H2,21,28,29)
InChIKeyUYYVHLQLRSSZLJ-UHFFFAOYSA-N
MW493.58 g/mol
LogP-1.52
Rot. Bonds7

About 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide

1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (PubChem CID 139269267) has the molecular formula C18H23N9O4S2 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

Compound Name1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
PubChem CID139269267
Molecular FormulaC18H23N9O4S2
Molecular Weight493.58 g/mol
Exact Mass493.13
IUPAC Name1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide
SMILESNCCNS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(C2NNNN2)c1S(N)(=O)=O
InChIInChI=1S/C18H23N9O4S2/c19-8-9-22-33(30,31)13-6-5-11(12-3-1-2-10-4-7-14(20)23-16(10)12)15(17(13)32(21,28)29)18-24-26-27-25-18/h1-7,18,22,24-27H,8-9,19H2,(H2,20,23)(H2,21,28,29)
InChIKeyUYYVHLQLRSSZLJ-UHFFFAOYSA-N
XLogP-1.52
TPSA219.38 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500493.58
LogP ≤ 5-1.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The IUPAC name of 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide (CID 139269267) is 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide.
What is the SMILES notation for 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The canonical SMILES for 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is NCCNS(=O)(=O)c1ccc(-c2cccc3ccc(N)nc23)c(C2NNNN2)c1S(N)(=O)=O.
What is the InChIKey of 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
The InChIKey is UYYVHLQLRSSZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N9O4S2/c19-8-9-22-33(30,31)13-6-5-11(12-3-1-2-10-4-7-14(20)23-16(10)12)15(17(13)32(21,28)29)18-24-26-27-25-18/h1-7,18,22,24-27H,8-9,19H2,(H2,20,23)(H2,21,28,29).
What are the key properties of 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide?
1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide has a molecular weight of 493.58 g/mol, XLogP of -1.52, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-aminoethyl)-4-(2-aminoquinolin-8-yl)-3-(tetrazolidin-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 139269267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).