chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone

C45H69Cl2N10O7+ — CID 144787490

IUPACchloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
SMILESCCCc1ccc(OCC(=O)N2CCN(CCO)CC2)cc1.CCl.Nc1nc(N)c(C(=O)NC2CCC[NH+](CCCc3ccc(OCC(=O)N4CCN(CCO)CC4)cc3)C2)nc1Cl
InChIInChI=1S/C27H39ClN8O4.C17H26N2O3.CH3Cl/c28-24-26(30)33-25(29)23(32-24)27(39)31-20-4-2-10-35(17-20)9-1-3-19-5-7-21(8-6-19)40-18-22(38)36-13-11-34(12-14-36)15-16-37;1-2-3-15-4-6-16(7-5-15)22-14-17(21)19-10-8-18(9-11-19)12-13-20;1-2/h5-8,20,37H,1-4,9-18H2,(H,31,39)(H4,29,30,33);4-7,20H,2-3,8-14H2,1H3;1H3/p+1
InChIKeyBJJVXXCCXZETPC-UHFFFAOYSA-O
MW933.02 g/mol
LogP1.23
Rot. Bonds18

About chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone

chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone (PubChem CID 144787490) has the molecular formula C45H69Cl2N10O7+ and a molecular weight of 933.02 g/mol. Its IUPAC name is chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone.

Molecular Properties

Compound Namechloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
PubChem CID144787490
Molecular FormulaC45H69Cl2N10O7+
Molecular Weight933.02 g/mol
Exact Mass931.47
IUPAC Namechloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
SMILESCCCc1ccc(OCC(=O)N2CCN(CCO)CC2)cc1.CCl.Nc1nc(N)c(C(=O)NC2CCC[NH+](CCCc3ccc(OCC(=O)N4CCN(CCO)CC4)cc3)C2)nc1Cl
InChIInChI=1S/C27H39ClN8O4.C17H26N2O3.CH3Cl/c28-24-26(30)33-25(29)23(32-24)27(39)31-20-4-2-10-35(17-20)9-1-3-19-5-7-21(8-6-19)40-18-22(38)36-13-11-34(12-14-36)15-16-37;1-2-3-15-4-6-16(7-5-15)22-14-17(21)19-10-8-18(9-11-19)12-13-20;1-2/h5-8,20,37H,1-4,9-18H2,(H,31,39)(H4,29,30,33);4-7,20H,2-3,8-14H2,1H3;1H3/p+1
InChIKeyBJJVXXCCXZETPC-UHFFFAOYSA-O
XLogP1.23
TPSA217.38 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.02
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone?
The IUPAC name of chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone (CID 144787490) is chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone.
What is the SMILES notation for chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone?
The canonical SMILES for chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone is CCCc1ccc(OCC(=O)N2CCN(CCO)CC2)cc1.CCl.Nc1nc(N)c(C(=O)NC2CCC[NH+](CCCc3ccc(OCC(=O)N4CCN(CCO)CC4)cc3)C2)nc1Cl.
What is the InChIKey of chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone?
The InChIKey is BJJVXXCCXZETPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H39ClN8O4.C17H26N2O3.CH3Cl/c28-24-26(30)33-25(29)23(32-24)27(39)31-20-4-2-10-35(17-20)9-1-3-19-5-7-21(8-6-19)40-18-22(38)36-13-11-34(12-14-36)15-16-37;1-2-3-15-4-6-16(7-5-15)22-14-17(21)19-10-8-18(9-11-19)12-13-20;1-2/h5-8,20,37H,1-4,9-18H2,(H,31,39)(H4,29,30,33);4-7,20H,2-3,8-14H2,1H3;1H3/p+1.
What are the key properties of chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone?
chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone has a molecular weight of 933.02 g/mol, XLogP of 1.23, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;3,5-diamino-6-chloro-N-[1-[3-[4-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide;1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone is sourced from PubChem (CID 144787490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).