4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide

C17H29N9O5S2 — CID 137437464

About 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide

4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 137437464) has the molecular formula C17H29N9O5S2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 137437464
• Molecular Formula: C17H29N9O5S2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.17
• IUPAC Name: 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NC/C=C1\CCCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2C2=NNNN2)C1
• InChI: InChI=1S/C17H29N9O5S2/c18-6-5-11-2-1-7-26(10-11)13-3-4-14(33(30,31)21-9-12(27)8-19)16(32(20,28)29)15(13)17-22-24-25-23-17/h3-5,12,21,24-25,27H,1-2,6-10,18-19H2,(H,22,23)(H2,20,28,29)/b11-5+/t12-/m1/s1
• InChIKey: MCJDANAWTYPIHV-JXDHDYMSSA-N
• XLogP: -3.31
• TPSA: 230.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 137437464) is 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide is NC/C=C1\CCCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2C2=NNNN2)C1.

What is the InChIKey of 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is MCJDANAWTYPIHV-JXDHDYMSSA-N. The full InChI is InChI=1S/C17H29N9O5S2/c18-6-5-11-2-1-7-26(10-11)13-3-4-14(33(30,31)21-9-12(27)8-19)16(32(20,28)29)15(13)17-22-24-25-23-17/h3-5,12,21,24-25,27H,1-2,6-10,18-19H2,(H,22,23)(H2,20,28,29)/b11-5+/t12-/m1/s1.

What are the key properties of 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide?

4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 503.61 g/mol, XLogP of -3.31, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3E)-3-(2-aminoethylidene)piperidin-1-yl]-1-N-[(2R)-3-amino-2-hydroxypropyl]-3-(2,3-dihydro-1H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 137437464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).