butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate

C25H65Cl5N6O11SSn — CID 161479806

IUPACbutoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate
SMILESC=C.CCCCOCN.CCCCOCNC(N)=S.CCCCOC[N+](=O)[O-].CCCl.CCO.ClCCl.Cl[Sn]Cl.NCOC[N+](=O)[O-].O.O
InChIInChI=1S/C6H14N2OS.C5H11NO3.C5H13NO.C2H5Cl.C2H6N2O3.C2H6O.C2H4.CH2Cl2.2ClH.2H2O.Sn/c1-2-3-4-9-5-8-6(7)10;1-2-3-4-9-5-6(7)8;1-2-3-4-7-5-6;1-2-3;3-1-7-2-4(5)6;1-2-3;1-2;2-1-3;;;;;/h2-5H2,1H3,(H3,7,8,10);2-5H2,1H3;2-6H2,1H3;2H2,1H3;1-3H2;3H,2H2,1H3;1-2H2;1H2;2*1H;2*1H2;/q;;;;;;;;;;;;+2/p-2
InChIKeyZXGXLSXDWIRBMU-UHFFFAOYSA-L
MW953.87 g/mol
LogP4.32
Rot. Bonds17

About butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate

butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate (PubChem CID 161479806) has the molecular formula C25H65Cl5N6O11SSn and a molecular weight of 953.87 g/mol. Its IUPAC name is butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate.

Molecular Properties

Compound Namebutoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate
PubChem CID161479806
Molecular FormulaC25H65Cl5N6O11SSn
Molecular Weight953.87 g/mol
Exact Mass952.19
IUPAC Namebutoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate
SMILESC=C.CCCCOCN.CCCCOCNC(N)=S.CCCCOC[N+](=O)[O-].CCCl.CCO.ClCCl.Cl[Sn]Cl.NCOC[N+](=O)[O-].O.O
InChIInChI=1S/C6H14N2OS.C5H11NO3.C5H13NO.C2H5Cl.C2H6N2O3.C2H6O.C2H4.CH2Cl2.2ClH.2H2O.Sn/c1-2-3-4-9-5-8-6(7)10;1-2-3-4-9-5-6(7)8;1-2-3-4-7-5-6;1-2-3;3-1-7-2-4(5)6;1-2-3;1-2;2-1-3;;;;;/h2-5H2,1H3,(H3,7,8,10);2-5H2,1H3;2-6H2,1H3;2H2,1H3;1-3H2;3H,2H2,1H3;1-2H2;1H2;2*1H;2*1H2;/q;;;;;;;;;;;;+2/p-2
InChIKeyZXGXLSXDWIRBMU-UHFFFAOYSA-L
XLogP4.32
TPSA296.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.87
LogP ≤ 54.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(nitromethoxy)butane
CID 123841450
1-(nitromethoxy)propane
CID 126717739
ethoxymethylthiourea
CID 23032458
butyl 2-nitroacetate
CID 14288166
heptadecoxymethanamine
CID 134173154
2-butoxyethanethioamide
CID 43267695
ethylperoxymethylthiourea
CID 88877110
1,1,3-tris(butoxymethyl)urea
CID 89402141
3-butoxypropylurea
CID 115575573
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1,3-bis(hexoxymethyl)urea
CID 88804081
1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene
CID 173134193

Frequently Asked Questions

What is the IUPAC name of butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate?
The IUPAC name of butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate (CID 161479806) is butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate.
What is the SMILES notation for butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate?
The canonical SMILES for butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate is C=C.CCCCOCN.CCCCOCNC(N)=S.CCCCOC[N+](=O)[O-].CCCl.CCO.ClCCl.Cl[Sn]Cl.NCOC[N+](=O)[O-].O.O.
What is the InChIKey of butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate?
The InChIKey is ZXGXLSXDWIRBMU-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14N2OS.C5H11NO3.C5H13NO.C2H5Cl.C2H6N2O3.C2H6O.C2H4.CH2Cl2.2ClH.2H2O.Sn/c1-2-3-4-9-5-8-6(7)10;1-2-3-4-9-5-6(7)8;1-2-3-4-7-5-6;1-2-3;3-1-7-2-4(5)6;1-2-3;1-2;2-1-3;;;;;/h2-5H2,1H3,(H3,7,8,10);2-5H2,1H3;2-6H2,1H3;2H2,1H3;1-3H2;3H,2H2,1H3;1-2H2;1H2;2*1H;2*1H2;/q;;;;;;;;;;;;+2/p-2.
What are the key properties of butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate?
butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate has a molecular weight of 953.87 g/mol, XLogP of 4.32, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate is sourced from PubChem (CID 161479806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).