[[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen

C33H42N4O10PS+ — CID 156642845

IUPAC[[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen
SMILESCC(C)OC(=O)OCO.[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)N(C)C[P+](=O)OCOC(=O)OC(C)C)cc1N.[H][H]
InChIInChI=1S/C28H30N4O6PS.C5H10O4.H2/c1-19(2)38-28(34)36-18-37-39(35)17-32(3)27(33)23-9-4-5-10-26(23)40-21-12-13-22(25(30)16-21)24(29)14-11-20-8-6-7-15-31-20;1-4(2)9-5(7)8-3-6;/h4-16,19,29H,17-18,30H2,1-3H3;4,6H,3H2,1-2H3;1H/q+1;;/b14-11+,29-24+;;
InChIKeySUCJQHXJTVMLFF-WZDZTMCJSA-N
MW717.76 g/mol
LogP6.95
Rot. Bonds14

About [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen

[[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen (PubChem CID 156642845) has the molecular formula C33H42N4O10PS+ and a molecular weight of 717.76 g/mol. Its IUPAC name is [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen.

Molecular Properties

Compound Name[[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen
PubChem CID156642845
Molecular FormulaC33H42N4O10PS+
Molecular Weight717.76 g/mol
Exact Mass717.24
IUPAC Name[[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen
SMILESCC(C)OC(=O)OCO.[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)N(C)C[P+](=O)OCOC(=O)OC(C)C)cc1N.[H][H]
InChIInChI=1S/C28H30N4O6PS.C5H10O4.H2/c1-19(2)38-28(34)36-18-37-39(35)17-32(3)27(33)23-9-4-5-10-26(23)40-21-12-13-22(25(30)16-21)24(29)14-11-20-8-6-7-15-31-20;1-4(2)9-5(7)8-3-6;/h4-16,19,29H,17-18,30H2,1-3H3;4,6H,3H2,1-2H3;1H/q+1;;/b14-11+,29-24+;;
InChIKeySUCJQHXJTVMLFF-WZDZTMCJSA-N
XLogP6.95
TPSA200.66 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.76
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[3-methyl-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 122677689
2-hydroxyethyl formate;N-methyl-2-[3-(methylamino)-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 156642841
5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]aniline
CID 166735767
N-methyl-2-[3-[[(1-oxopropan-2-ylamino)-quinoxalin-5-yloxyphosphoryl]amino]-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzamide
CID 156642887
cyclohexyl 2-[[[5-[2-(methylcarbamoyl)phenyl]sulfanyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]anilino]-phenoxyphosphinothioyl]amino]propanoate
CID 156642872
N-hydroxy-N-methyl-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91341062
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[1-(2-pyridin-2-ylethenyl)indazol-6-yl]sulfanylbenzamide
CID 69372114
propan-2-yl (2S)-2-methyl-3-[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-phenoxyphosphoryl]propanoate
CID 158063656
propan-2-yl (E)-3-pyridin-2-ylprop-2-enoate
CID 11148208
methanesulfonate;N-methyl-2-[[3-[(E)-2-[1-(3-methylbutanoyl)pyridin-1-ium-2-yl]ethenyl]-1H-indazol-6-yl]sulfanyl]benzamide;N-methyl-2-[1-(pyrazine-2-carbonyl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzamide;[[methyl-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]methyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate;[methyl-[1-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]phenyl]ethenyl]amino]phosphonic acid
CID 157166396
(E)-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-pyridin-2-ylprop-2-enamide
CID 75463833
N,5-dimethyl-2-[(E)-3-pyridin-2-ylprop-2-enimidoyl]aniline
CID 156809772

Frequently Asked Questions

What is the IUPAC name of [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen?
The IUPAC name of [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen (CID 156642845) is [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen.
What is the SMILES notation for [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen?
The canonical SMILES for [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen is CC(C)OC(=O)OCO.[H]/N=C(\C=C\c1ccccn1)c1ccc(Sc2ccccc2C(=O)N(C)C[P+](=O)OCOC(=O)OC(C)C)cc1N.[H][H].
What is the InChIKey of [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen?
The InChIKey is SUCJQHXJTVMLFF-WZDZTMCJSA-N. The full InChI is InChI=1S/C28H30N4O6PS.C5H10O4.H2/c1-19(2)38-28(34)36-18-37-39(35)17-32(3)27(33)23-9-4-5-10-26(23)40-21-12-13-22(25(30)16-21)24(29)14-11-20-8-6-7-15-31-20;1-4(2)9-5(7)8-3-6;/h4-16,19,29H,17-18,30H2,1-3H3;4,6H,3H2,1-2H3;1H/q+1;;/b14-11+,29-24+;;.
What are the key properties of [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen?
[[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen has a molecular weight of 717.76 g/mol, XLogP of 6.95, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[3-amino-4-[(E)-3-pyridin-2-ylprop-2-enimidoyl]phenyl]sulfanylbenzoyl]-methylamino]methyl-oxo-(propan-2-yloxycarbonyloxymethoxy)phosphanium;hydroxymethyl propan-2-yl carbonate;molecular hydrogen is sourced from PubChem (CID 156642845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).