deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride

C41H84ClIN2O5 — CID 167597006

IUPACdeuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)OC.CCCCCCCC/C=C\CCCCCCCC(=O)O.CNOC.Cl.[2H]CI
InChIInChI=1S/C20H39NO2.C18H34O2.C2H7NO.CH3I.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)23-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-2;1-2;/h11-12H,4-10,13-19H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1-2H3;1H3;1H/b12-11-;10-9-;;;/i;;;1D;
InChIKeyXYIBESCNESXCKK-HRGXQPNFSA-N
MW848.50 g/mol
LogP13.39
Rot. Bonds32

About deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride

deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride (PubChem CID 167597006) has the molecular formula C41H84ClIN2O5 and a molecular weight of 848.50 g/mol. Its IUPAC name is deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride.

Molecular Properties

Compound Namedeuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride
PubChem CID167597006
Molecular FormulaC41H84ClIN2O5
Molecular Weight848.50 g/mol
Exact Mass847.52
IUPAC Namedeuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)OC.CCCCCCCC/C=C\CCCCCCCC(=O)O.CNOC.Cl.[2H]CI
InChIInChI=1S/C20H39NO2.C18H34O2.C2H7NO.CH3I.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)23-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-2;1-2;/h11-12H,4-10,13-19H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1-2H3;1H3;1H/b12-11-;10-9-;;;/i;;;1D;
InChIKeyXYIBESCNESXCKK-HRGXQPNFSA-N
XLogP13.39
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.50
LogP ≤ 513.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(dimethoxymethoxy)methanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid
CID 158793005
(Z)-N-methoxy-N-methyloctadec-9-enamide
CID 10903483
(Z)-hexadec-9-enoic acid;hydrochloride
CID 88612066
CID 87060061
CID 87060061
10-[di(octadec-9-enoyl)amino]-10-oxodecanoic acid
CID 154082750
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
triacont-6-enoic acid
CID 169276816
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride?
The IUPAC name of deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride (CID 167597006) is deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride.
What is the SMILES notation for deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride?
The canonical SMILES for deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)OC.CCCCCCCC/C=C\CCCCCCCC(=O)O.CNOC.Cl.[2H]CI.
What is the InChIKey of deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride?
The InChIKey is XYIBESCNESXCKK-HRGXQPNFSA-N. The full InChI is InChI=1S/C20H39NO2.C18H34O2.C2H7NO.CH3I.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(2)23-3;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-2;1-2;/h11-12H,4-10,13-19H2,1-3H3;9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1-2H3;1H3;1H/b12-11-;10-9-;;;/i;;;1D;.
What are the key properties of deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride?
deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride has a molecular weight of 848.50 g/mol, XLogP of 13.39, 32 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(iodo)methane;N-methoxymethanamine;(Z)-N-methoxy-N-methyloctadec-9-enamide;(Z)-octadec-9-enoic acid;hydrochloride is sourced from PubChem (CID 167597006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).