dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium

C53H94N5O12+ — CID 102492920

About dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium

dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium (PubChem CID 102492920) has the molecular formula C53H94N5O12+ and a molecular weight of 993.36 g/mol. Its IUPAC name is dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium.

Molecular Properties

• Compound Name: dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
• PubChem CID: 102492920
• Molecular Formula: C53H94N5O12+
• Molecular Weight: 993.36 g/mol
• Exact Mass: 992.69
• IUPAC Name: dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium
• SMILES: C=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC[N+](C)(CCCCCCCCCCCC)CCOC(=O)NCC2(C)CC(NC(=O)OCCOC(=O)C(=C)C)CC(C)(C)C2)C1
• InChI: InChI=1S/C53H93N5O12/c1-13-14-15-16-17-18-19-20-21-22-23-58(12,24-26-67-46(61)54-38-52(10)34-42(32-50(6,7)36-52)56-48(63)69-30-28-65-44(59)40(2)3)25-27-68-47(62)55-39-53(11)35-43(33-51(8,9)37-53)57-49(64)70-31-29-66-45(60)41(4)5/h42-43H,2,4,13-39H2,1,3,5-12H3,(H3-,54,55,56,57,61,62,63,64)/p+1
• InChIKey: SKGCKGVEUJMIJP-UHFFFAOYSA-O
• XLogP: 9.67
• TPSA: 205.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.36
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium?

The IUPAC name of dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium (CID 102492920) is dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium.

What is the SMILES notation for dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium?

The canonical SMILES for dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium is C=C(C)C(=O)OCCOC(=O)NC1CC(C)(C)CC(C)(CNC(=O)OCC[N+](C)(CCCCCCCCCCCC)CCOC(=O)NCC2(C)CC(NC(=O)OCCOC(=O)C(=C)C)CC(C)(C)C2)C1.

What is the InChIKey of dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium?

The InChIKey is SKGCKGVEUJMIJP-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H93N5O12/c1-13-14-15-16-17-18-19-20-21-22-23-58(12,24-26-67-46(61)54-38-52(10)34-42(32-50(6,7)36-52)56-48(63)69-30-28-65-44(59)40(2)3)25-27-68-47(62)55-39-53(11)35-43(33-51(8,9)37-53)57-49(64)70-31-29-66-45(60)41(4)5/h42-43H,2,4,13-39H2,1,3,5-12H3,(H3-,54,55,56,57,61,62,63,64)/p+1.

What are the key properties of dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium?

dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium has a molecular weight of 993.36 g/mol, XLogP of 9.67, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl-methyl-bis[2-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxy]ethyl]azanium is sourced from PubChem (CID 102492920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).