cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine

C54H87CsN9O5- — CID 171516395

About cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine

cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine (PubChem CID 171516395) has the molecular formula C54H87CsN9O5- and a molecular weight of 1075.25 g/mol. Its IUPAC name is cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine.

Molecular Properties

• Compound Name: cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine
• PubChem CID: 171516395
• Molecular Formula: C54H87CsN9O5-
• Molecular Weight: 1075.25 g/mol
• Exact Mass: 1074.59
• IUPAC Name: cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine
• SMILES: C#COCC(C)(C)Cc1c(-c2cccnc2C(C)CC)n(CC)c2ccc(C(=C/C)/N=C(\C)CC(C=O)C(C)N3CCCCN3)cc12.CC(C)C(C(N)=O)N(C)C(=O)N1CCOCC1.CN.[CH3-].[CH3-].[Cs+]
• InChI: InChI=1S/C40H55N5O2.C11H21N3O3.CH5N.2CH3.Cs/c1-10-28(5)38-33(17-16-20-41-38)39-35(25-40(8,9)27-47-13-4)34-24-31(18-19-37(34)44(39)12-3)36(11-2)43-29(6)23-32(26-46)30(7)45-22-15-14-21-42-45;1-8(2)9(10(12)15)13(3)11(16)14-4-6-17-7-5-14;1-2;;;/h4,11,16-20,24,26,28,30,32,42H,10,12,14-15,21-23,25,27H2,1-3,5-9H3;8-9H,4-7H2,1-3H3,(H2,12,15);2H2,1H3;2*1H3;/q;;;2*-1;+1/b36-11-,43-29+
• InChIKey: JYQPNHZXQKCCHE-QKKFUHCDSA-N
• XLogP: 5.79
• TPSA: 173.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.25
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine?

The IUPAC name of cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine (CID 171516395) is cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine.

What is the SMILES notation for cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine?

The canonical SMILES for cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine is C#COCC(C)(C)Cc1c(-c2cccnc2C(C)CC)n(CC)c2ccc(C(=C/C)/N=C(\C)CC(C=O)C(C)N3CCCCN3)cc12.CC(C)C(C(N)=O)N(C)C(=O)N1CCOCC1.CN.[CH3-].[CH3-].[Cs+].

What is the InChIKey of cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine?

The InChIKey is JYQPNHZXQKCCHE-QKKFUHCDSA-N. The full InChI is InChI=1S/C40H55N5O2.C11H21N3O3.CH5N.2CH3.Cs/c1-10-28(5)38-33(17-16-20-41-38)39-35(25-40(8,9)27-47-13-4)34-24-31(18-19-37(34)44(39)12-3)36(11-2)43-29(6)23-32(26-46)30(7)45-22-15-14-21-42-45;1-8(2)9(10(12)15)13(3)11(16)14-4-6-17-7-5-14;1-2;;;/h4,11,16-20,24,26,28,30,32,42H,10,12,14-15,21-23,25,27H2,1-3,5-9H3;8-9H,4-7H2,1-3H3,(H2,12,15);2H2,1H3;2*1H3;/q;;;2*-1;+1/b36-11-,43-29+;;;;;.

What are the key properties of cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine?

cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine has a molecular weight of 1075.25 g/mol, XLogP of 5.79, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methylmorpholine-4-carboxamide;4-[(Z)-1-[2-(2-butan-2-yl-3-pyridinyl)-1-ethyl-3-(3-ethynoxy-2,2-dimethylpropyl)indol-5-yl]prop-1-enyl]imino-2-[1-(diazinan-1-yl)ethyl]pentanal;carbanide;methanamine is sourced from PubChem (CID 171516395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).