methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate

C78H104Br2N6O11 — CID 160968120

IUPACmethyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate
SMILESCC(C)OC(=O)c1ccccc1NC(=O)C[N+]1(Cc2ccccc2)CCCCC1.CCc1cccc(C[N+]2(C(CC)C(=O)Nc3c(C)cccc3C(=O)OC)CCCCC2)c1.Cc1cccc(C(=O)OC(C)C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.O=C[O-].[Br-].[Br-]
InChIInChI=1S/C27H36N2O3.C26H34N2O3.C24H30N2O3.CH2O2.2BrH/c1-5-21-13-11-14-22(18-21)19-29(16-8-7-9-17-29)24(6-2)26(30)28-25-20(3)12-10-15-23(25)27(31)32-4;1-20(2)31-26(30)23-15-11-12-21(3)25(23)27-24(29)19-28(16-9-4-5-10-17-28)18-22-13-7-6-8-14-22;1-19(2)29-24(28)21-13-7-8-14-22(21)25-23(27)18-26(15-9-4-10-16-26)17-20-11-5-3-6-12-20;2-1-3;;/h10-15,18,24H,5-9,16-17,19H2,1-4H3;6-8,11-15,20H,4-5,9-10,16-19H2,1-3H3;3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3;1H,(H,2,3);2*1H
InChIKeyQIADPWVZQRGZMW-UHFFFAOYSA-N
MW1461.53 g/mol
LogP7.12
Rot. Bonds22

About methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate

methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate (PubChem CID 160968120) has the molecular formula C78H104Br2N6O11 and a molecular weight of 1461.53 g/mol. Its IUPAC name is methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate.

Molecular Properties

Compound Namemethyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate
PubChem CID160968120
Molecular FormulaC78H104Br2N6O11
Molecular Weight1461.53 g/mol
Exact Mass1458.61
IUPAC Namemethyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate
SMILESCC(C)OC(=O)c1ccccc1NC(=O)C[N+]1(Cc2ccccc2)CCCCC1.CCc1cccc(C[N+]2(C(CC)C(=O)Nc3c(C)cccc3C(=O)OC)CCCCC2)c1.Cc1cccc(C(=O)OC(C)C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.O=C[O-].[Br-].[Br-]
InChIInChI=1S/C27H36N2O3.C26H34N2O3.C24H30N2O3.CH2O2.2BrH/c1-5-21-13-11-14-22(18-21)19-29(16-8-7-9-17-29)24(6-2)26(30)28-25-20(3)12-10-15-23(25)27(31)32-4;1-20(2)31-26(30)23-15-11-12-21(3)25(23)27-24(29)19-28(16-9-4-5-10-17-28)18-22-13-7-6-8-14-22;1-19(2)29-24(28)21-13-7-8-14-22(21)25-23(27)18-26(15-9-4-10-16-26)17-20-11-5-3-6-12-20;2-1-3;;/h10-15,18,24H,5-9,16-17,19H2,1-4H3;6-8,11-15,20H,4-5,9-10,16-19H2,1-3H3;3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3;1H,(H,2,3);2*1H
InChIKeyQIADPWVZQRGZMW-UHFFFAOYSA-N
XLogP7.12
TPSA206.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.53
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate?
The IUPAC name of methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate (CID 160968120) is methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate.
What is the SMILES notation for methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate?
The canonical SMILES for methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate is CC(C)OC(=O)c1ccccc1NC(=O)C[N+]1(Cc2ccccc2)CCCCC1.CCc1cccc(C[N+]2(C(CC)C(=O)Nc3c(C)cccc3C(=O)OC)CCCCC2)c1.Cc1cccc(C(=O)OC(C)C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCCCC1.O=C[O-].[Br-].[Br-].
What is the InChIKey of methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate?
The InChIKey is QIADPWVZQRGZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3.C26H34N2O3.C24H30N2O3.CH2O2.2BrH/c1-5-21-13-11-14-22(18-21)19-29(16-8-7-9-17-29)24(6-2)26(30)28-25-20(3)12-10-15-23(25)27(31)32-4;1-20(2)31-26(30)23-15-11-12-21(3)25(23)27-24(29)19-28(16-9-4-5-10-17-28)18-22-13-7-6-8-14-22;1-19(2)29-24(28)21-13-7-8-14-22(21)25-23(27)18-26(15-9-4-10-16-26)17-20-11-5-3-6-12-20;2-1-3;;/h10-15,18,24H,5-9,16-17,19H2,1-4H3;6-8,11-15,20H,4-5,9-10,16-19H2,1-3H3;3,5-8,11-14,19H,4,9-10,15-18H2,1-2H3;1H,(H,2,3);2*1H.
What are the key properties of methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate?
methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate has a molecular weight of 1461.53 g/mol, XLogP of 7.12, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[(3-ethylphenyl)methyl]piperidin-1-ium-1-yl]butanoylamino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate;propan-2-yl 2-[[2-(1-benzylpiperidin-1-ium-1-yl)acetyl]amino]benzoate;dibromide;formate is sourced from PubChem (CID 160968120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).