5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine

C42H72N14O8S2 — CID 142806233

About 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine

5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine (PubChem CID 142806233) has the molecular formula C42H72N14O8S2 and a molecular weight of 965.26 g/mol. Its IUPAC name is 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine
• PubChem CID: 142806233
• Molecular Formula: C42H72N14O8S2
• Molecular Weight: 965.26 g/mol
• Exact Mass: 964.51
• IUPAC Name: 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine
• SMILES: C/N=C/N/C(=N\CN1CCOCC1)Nc1ccc(/C=C/c2ccccc2S(=O)(=O)O)c(S(=O)(=O)O)c1.CNCCCCN(C)C.CNCCCN(C)C.Nc1ncnc(N2CCOCC2)n1
• InChI: InChI=1S/C22H27N5O7S2.C7H11N5O.C7H18N2.C6H16N2/c1-23-15-24-22(25-16-27-10-12-34-13-11-27)26-19-9-8-18(21(14-19)36(31,32)33)7-6-17-4-2-3-5-20(17)35(28,29)30;8-6-9-5-10-7(11-6)12-1-3-13-4-2-12;1-8-6-4-5-7-9(2)3;1-7-5-4-6-8(2)3/h2-9,14-15H,10-13,16H2,1H3,(H,28,29,30)(H,31,32,33)(H2,23,24,25,26);5H,1-4H2,(H2,8,9,10,11);8H,4-7H2,1-3H3;7H,4-6H2,1-3H3/b7-6+
• InChIKey: AJBMSWVOTYFPPK-ZMVRRDJGSA-N
• XLogP: 1.65
• TPSA: 277.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.26
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine?

The IUPAC name of 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine (CID 142806233) is 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine.

What is the SMILES notation for 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine?

The canonical SMILES for 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine is C/N=C/N/C(=N\CN1CCOCC1)Nc1ccc(/C=C/c2ccccc2S(=O)(=O)O)c(S(=O)(=O)O)c1.CNCCCCN(C)C.CNCCCN(C)C.Nc1ncnc(N2CCOCC2)n1.

What is the InChIKey of 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine?

The InChIKey is AJBMSWVOTYFPPK-ZMVRRDJGSA-N. The full InChI is InChI=1S/C22H27N5O7S2.C7H11N5O.C7H18N2.C6H16N2/c1-23-15-24-22(25-16-27-10-12-34-13-11-27)26-19-9-8-18(21(14-19)36(31,32)33)7-6-17-4-2-3-5-20(17)35(28,29)30;8-6-9-5-10-7(11-6)12-1-3-13-4-2-12;1-8-6-4-5-7-9(2)3;1-7-5-4-6-8(2)3/h2-9,14-15H,10-13,16H2,1H3,(H,28,29,30)(H,31,32,33)(H2,23,24,25,26);5H,1-4H2,(H2,8,9,10,11);8H,4-7H2,1-3H3;7H,4-6H2,1-3H3/b7-6+;;;.

What are the key properties of 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine?

5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine has a molecular weight of 965.26 g/mol, XLogP of 1.65, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(Z)-N-(methyliminomethyl)-N'-(morpholin-4-ylmethyl)carbamimidoyl]amino]-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid;4-morpholin-4-yl-1,3,5-triazin-2-amine;N,N',N'-trimethylbutane-1,4-diamine;N,N',N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 142806233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).