bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)

C64H138Cl2N12O6+4 — CID 169425961

IUPACbis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)
SMILESCC1(C)CC(NCCNCCNC2CC(C)(C)[NH+](O)C(C)(C)C2)CC(C)(C)[NH+]1O.CN1C(C)(C)CC(NCCNCCNC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.C[N+](C)(C)CC1CO1.C[N+](C)(C)CC1CO1.ClCC1CO1.ClCC1CO1
InChIInChI=1S/C24H51N5.C22H47N5O2.2C6H14NO.2C3H5ClO/c1-21(2)15-19(16-22(3,4)28(21)9)26-13-11-25-12-14-27-20-17-23(5,6)29(10)24(7,8)18-20;1-19(2)13-17(14-20(3,4)26(19)28)24-11-9-23-10-12-25-18-15-21(5,6)27(29)22(7,8)16-18;2*1-7(2,3)4-6-5-8-6;2*4-1-3-2-5-3/h19-20,25-27H,11-18H2,1-10H3;17-18,23-25,28-29H,9-16H2,1-8H3;2*6H,4-5H2,1-3H3;2*3H,1-2H2/q;;2*+1;;/p+2
InChIKeyIETPAURHHSKHTA-UHFFFAOYSA-P
MW1242.79 g/mol
LogP4.23
Rot. Bonds22

About bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)

bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium) (PubChem CID 169425961) has the molecular formula C64H138Cl2N12O6+4 and a molecular weight of 1242.79 g/mol. Its IUPAC name is bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium).

Molecular Properties

Compound Namebis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)
PubChem CID169425961
Molecular FormulaC64H138Cl2N12O6+4
Molecular Weight1242.79 g/mol
Exact Mass1241.02
IUPAC Namebis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)
SMILESCC1(C)CC(NCCNCCNC2CC(C)(C)[NH+](O)C(C)(C)C2)CC(C)(C)[NH+]1O.CN1C(C)(C)CC(NCCNCCNC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.C[N+](C)(C)CC1CO1.C[N+](C)(C)CC1CO1.ClCC1CO1.ClCC1CO1
InChIInChI=1S/C24H51N5.C22H47N5O2.2C6H14NO.2C3H5ClO/c1-21(2)15-19(16-22(3,4)28(21)9)26-13-11-25-12-14-27-20-17-23(5,6)29(10)24(7,8)18-20;1-19(2)13-17(14-20(3,4)26(19)28)24-11-9-23-10-12-25-18-15-21(5,6)27(29)22(7,8)16-18;2*1-7(2,3)4-6-5-8-6;2*4-1-3-2-5-3/h19-20,25-27H,11-18H2,1-10H3;17-18,23-25,28-29H,9-16H2,1-8H3;2*6H,4-5H2,1-3H3;2*3H,1-2H2/q;;2*+1;;/p+2
InChIKeyIETPAURHHSKHTA-UHFFFAOYSA-P
XLogP4.23
TPSA178.12 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.79
LogP ≤ 54.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)?
The IUPAC name of bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium) (CID 169425961) is bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium).
What is the SMILES notation for bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)?
The canonical SMILES for bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium) is CC1(C)CC(NCCNCCNC2CC(C)(C)[NH+](O)C(C)(C)C2)CC(C)(C)[NH+]1O.CN1C(C)(C)CC(NCCNCCNC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.C[N+](C)(C)CC1CO1.C[N+](C)(C)CC1CO1.ClCC1CO1.ClCC1CO1.
What is the InChIKey of bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)?
The InChIKey is IETPAURHHSKHTA-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H51N5.C22H47N5O2.2C6H14NO.2C3H5ClO/c1-21(2)15-19(16-22(3,4)28(21)9)26-13-11-25-12-14-27-20-17-23(5,6)29(10)24(7,8)18-20;1-19(2)13-17(14-20(3,4)26(19)28)24-11-9-23-10-12-25-18-15-21(5,6)27(29)22(7,8)16-18;2*1-7(2,3)4-6-5-8-6;2*4-1-3-2-5-3/h19-20,25-27H,11-18H2,1-10H3;17-18,23-25,28-29H,9-16H2,1-8H3;2*6H,4-5H2,1-3H3;2*3H,1-2H2/q;;2*+1;;/p+2.
What are the key properties of bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium)?
bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium) has a molecular weight of 1242.79 g/mol, XLogP of 4.23, 22 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(chloromethyl)oxirane);N'-(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)-N-[2-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-1-ium-4-yl)amino]ethyl]ethane-1,2-diamine;N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)-N-[2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]ethyl]ethane-1,2-diamine;bis(trimethyl(oxiran-2-ylmethyl)azanium) is sourced from PubChem (CID 169425961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).