N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium

C39H78ClN5O8S — CID 159508488

IUPACN-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium
SMILESC=C(C)C(=O)NCCCNC(=O)C(C)CC.C=C(C)C(=O)NCCCNCl.CC(CS(=O)(=O)[O-])C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C12H22N2O2.C7H13ClN2O.C4H8O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-10(4)12(16)14-8-6-7-13-11(15)9(2)3;1-6(2)7(11)9-4-3-5-10-8;1-3(4(5)6)2-10(7,8)9/h5-16H2,1-4H3;10H,2,5-8H2,1,3-4H3,(H,13,15)(H,14,16);10H,1,3-5H2,2H3,(H,9,11);3H,2H2,1H3,(H,5,6)(H,7,8,9)/q+1;;;/p-1
InChIKeyVFEAKIDAYUWHBW-UHFFFAOYSA-M
MW812.60 g/mol
LogP6.30
Rot. Bonds27

About N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium

N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium (PubChem CID 159508488) has the molecular formula C39H78ClN5O8S and a molecular weight of 812.60 g/mol. Its IUPAC name is N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium.

Molecular Properties

Compound NameN-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium
PubChem CID159508488
Molecular FormulaC39H78ClN5O8S
Molecular Weight812.60 g/mol
Exact Mass811.53
IUPAC NameN-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium
SMILESC=C(C)C(=O)NCCCNC(=O)C(C)CC.C=C(C)C(=O)NCCCNCl.CC(CS(=O)(=O)[O-])C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C12H22N2O2.C7H13ClN2O.C4H8O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-10(4)12(16)14-8-6-7-13-11(15)9(2)3;1-6(2)7(11)9-4-3-5-10-8;1-3(4(5)6)2-10(7,8)9/h5-16H2,1-4H3;10H,2,5-8H2,1,3-4H3,(H,13,15)(H,14,16);10H,1,3-5H2,2H3,(H,9,11);3H,2H2,1H3,(H,5,6)(H,7,8,9)/q+1;;;/p-1
InChIKeyVFEAKIDAYUWHBW-UHFFFAOYSA-M
XLogP6.30
TPSA193.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.60
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium with MolForge

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Related Compounds

1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium
CID 59653295
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
2-[[8-hydroxy-3,6-bis[[1-[3-(2-methylprop-2-enoylamino)propylamino]-1-oxo-3-sulfonatopropan-2-yl]sulfamoyl]pyren-1-yl]sulfonylamino]-3-[3-(2-methylprop-2-enoylamino)propylamino]-3-oxopropane-1-sulfonate;tris(tetrabutylazanium)
CID 25057703
sodium 3-hydroxy-2-(2-methylbutanoylamino)-3-oxopropane-1-sulfonate
CID 59439707
dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 139629172
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
CID 139839973
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
dimethyl-[3-(2-methylprop-2-enoylamino)propyl]-octylazanium
CID 87318996
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium?
The IUPAC name of N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium (CID 159508488) is N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium.
What is the SMILES notation for N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium?
The canonical SMILES for N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium is C=C(C)C(=O)NCCCNC(=O)C(C)CC.C=C(C)C(=O)NCCCNCl.CC(CS(=O)(=O)[O-])C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium?
The InChIKey is VFEAKIDAYUWHBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C12H22N2O2.C7H13ClN2O.C4H8O5S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-10(4)12(16)14-8-6-7-13-11(15)9(2)3;1-6(2)7(11)9-4-3-5-10-8;1-3(4(5)6)2-10(7,8)9/h5-16H2,1-4H3;10H,2,5-8H2,1,3-4H3,(H,13,15)(H,14,16);10H,1,3-5H2,2H3,(H,9,11);3H,2H2,1H3,(H,5,6)(H,7,8,9)/q+1;;;/p-1.
What are the key properties of N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium?
N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium has a molecular weight of 812.60 g/mol, XLogP of 6.30, 27 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloroamino)propyl]-2-methylprop-2-enamide;3-hydroxy-2-methyl-3-oxopropane-1-sulfonate;2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide;tetrabutylazanium is sourced from PubChem (CID 159508488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).