bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid

C50H86N8O19 — CID 162029084

IUPACbis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid
SMILESCCOC(=O)C(CC(OC)C(C(=O)O)C(C)C(=O)O)C(C(=O)O)C(CC)OC.CCOC(=O)C(CC(OC)C1C(=O)OC(=O)C1C)C(C(=O)O)C(CC)OC.CN(C)CCCn1ccnn1.CN(C)CCCn1ccnn1
InChIInChI=1S/C18H30O10.C18H28O9.2C7H14N4/c1-6-11(26-4)14(17(23)24)10(18(25)28-7-2)8-12(27-5)13(16(21)22)9(3)15(19)20;1-6-11(24-4)14(15(19)20)10(17(22)26-7-2)8-12(25-5)13-9(3)16(21)27-18(13)23;2*1-10(2)5-3-6-11-7-4-8-9-11/h9-14H,6-8H2,1-5H3,(H,19,20)(H,21,22)(H,23,24);9-14H,6-8H2,1-5H3,(H,19,20);2*4,7H,3,5-6H2,1-2H3
InChIKeyYVTYCJLKFYQRMF-UHFFFAOYSA-N
MW1103.27 g/mol
LogP2.61
Rot. Bonds33

About bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid

bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid (PubChem CID 162029084) has the molecular formula C50H86N8O19 and a molecular weight of 1103.27 g/mol. Its IUPAC name is bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid.

Molecular Properties

Compound Namebis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid
PubChem CID162029084
Molecular FormulaC50H86N8O19
Molecular Weight1103.27 g/mol
Exact Mass1102.60
IUPAC Namebis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid
SMILESCCOC(=O)C(CC(OC)C(C(=O)O)C(C)C(=O)O)C(C(=O)O)C(CC)OC.CCOC(=O)C(CC(OC)C1C(=O)OC(=O)C1C)C(C(=O)O)C(CC)OC.CN(C)CCCn1ccnn1.CN(C)CCCn1ccnn1
InChIInChI=1S/C18H30O10.C18H28O9.2C7H14N4/c1-6-11(26-4)14(17(23)24)10(18(25)28-7-2)8-12(27-5)13(16(21)22)9(3)15(19)20;1-6-11(24-4)14(15(19)20)10(17(22)26-7-2)8-12(25-5)13-9(3)16(21)27-18(13)23;2*1-10(2)5-3-6-11-7-4-8-9-11/h9-14H,6-8H2,1-5H3,(H,19,20)(H,21,22)(H,23,24);9-14H,6-8H2,1-5H3,(H,19,20);2*4,7H,3,5-6H2,1-2H3
InChIKeyYVTYCJLKFYQRMF-UHFFFAOYSA-N
XLogP2.61
TPSA349.99 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.27
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid?
The IUPAC name of bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid (CID 162029084) is bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid.
What is the SMILES notation for bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid?
The canonical SMILES for bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid is CCOC(=O)C(CC(OC)C(C(=O)O)C(C)C(=O)O)C(C(=O)O)C(CC)OC.CCOC(=O)C(CC(OC)C1C(=O)OC(=O)C1C)C(C(=O)O)C(CC)OC.CN(C)CCCn1ccnn1.CN(C)CCCn1ccnn1.
What is the InChIKey of bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid?
The InChIKey is YVTYCJLKFYQRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O10.C18H28O9.2C7H14N4/c1-6-11(26-4)14(17(23)24)10(18(25)28-7-2)8-12(27-5)13(16(21)22)9(3)15(19)20;1-6-11(24-4)14(15(19)20)10(17(22)26-7-2)8-12(25-5)13-9(3)16(21)27-18(13)23;2*1-10(2)5-3-6-11-7-4-8-9-11/h9-14H,6-8H2,1-5H3,(H,19,20)(H,21,22)(H,23,24);9-14H,6-8H2,1-5H3,(H,19,20);2*4,7H,3,5-6H2,1-2H3.
What are the key properties of bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid?
bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid has a molecular weight of 1103.27 g/mol, XLogP of 2.61, 33 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid is sourced from PubChem (CID 162029084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).