N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane

C28H51NO2S — CID 145235096

IUPACN-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
SMILESC=C(/C=C(/C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC.CCC.COSN(C)C
InChIInChI=1S/C22H34O.C3H9NOS.C3H8/c1-10-16(2)11-12-17(3)18(4)13-14-19(5)22(8)20(6)15-21(7)23-9;1-4(2)6-5-3;1-3-2/h13-17H,4-5,7-8,10-12H2,1-3,6,9H3;1-3H3;3H2,1-2H3/b14-13-,20-15-;;
InChIKeyWXRAOADMLWFYPP-XQPMHVBGSA-N
MW465.79 g/mol
LogP8.95
Rot. Bonds13

About N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane

N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane (PubChem CID 145235096) has the molecular formula C28H51NO2S and a molecular weight of 465.79 g/mol. Its IUPAC name is N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane.

Molecular Properties

Compound NameN-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
PubChem CID145235096
Molecular FormulaC28H51NO2S
Molecular Weight465.79 g/mol
Exact Mass465.36
IUPAC NameN-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
SMILESC=C(/C=C(/C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC.CCC.COSN(C)C
InChIInChI=1S/C22H34O.C3H9NOS.C3H8/c1-10-16(2)11-12-17(3)18(4)13-14-19(5)22(8)20(6)15-21(7)23-9;1-4(2)6-5-3;1-3-2/h13-17H,4-5,7-8,10-12H2,1-3,6,9H3;1-3H3;3H2,1-2H3/b14-13-,20-15-;;
InChIKeyWXRAOADMLWFYPP-XQPMHVBGSA-N
XLogP8.95
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.79
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;methanamine;propane;hydrate
CID 142282503
(3Z,7Z)-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
CID 142282906
(3Z)-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane
CID 144723412
ethane;(3Z)-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene
CID 144723414
acetaldehyde;N,N-dimethylmethanamine;(3Z)-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane
CID 145234993
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane
CID 145235137
acetaldehyde;N,N-dimethylmethanamine;(3Z)-4-ethyl-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;propane
CID 145235177
ethane;(3Z,7Z)-2-methoxy-3,4,10,13-tetramethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
CID 145258423
methoxymethane;(3Z,7Z)-2-methoxy-7,10,13-trimethyl-5,6,9-trimethylidenetetradeca-1,3,7-triene
CID 145309459
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene
CID 142281977
(3Z,7Z)-4-ethyl-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
CID 142282504
(3Z,7Z,11Z)-8-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene
CID 142282893

Frequently Asked Questions

What is the IUPAC name of N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane?
The IUPAC name of N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane (CID 145235096) is N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane.
What is the SMILES notation for N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane?
The canonical SMILES for N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane is C=C(/C=C(/C)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)OC.CCC.COSN(C)C.
What is the InChIKey of N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane?
The InChIKey is WXRAOADMLWFYPP-XQPMHVBGSA-N. The full InChI is InChI=1S/C22H34O.C3H9NOS.C3H8/c1-10-16(2)11-12-17(3)18(4)13-14-19(5)22(8)20(6)15-21(7)23-9;1-4(2)6-5-3;1-3-2/h13-17H,4-5,7-8,10-12H2,1-3,6,9H3;1-3H3;3H2,1-2H3/b14-13-,20-15-;;.
What are the key properties of N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane?
N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane has a molecular weight of 465.79 g/mol, XLogP of 8.95, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane is sourced from PubChem (CID 145235096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).