1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide

C41H53N9O7S+2 — CID 20591454

IUPAC1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(N)=O)c2)c1
InChIInChI=1S/C41H51N9O7S/c1-30-12-17-36(58(55,56)47-35-15-13-34(14-16-35)45-46-41(54)40(53)43-18-9-23-48-24-26-57-27-25-48)31(2)37(30)44-39(52)33-11-8-22-50(29-33)20-6-4-3-5-19-49-21-7-10-32(28-49)38(42)51/h7-8,10-17,21-22,28-29H,3-6,9,18-20,23-27H2,1-2H3,(H5-2,42,43,44,45,46,47,51,52,53,54)/p+2
InChIKeySIVQHJDYASYHNX-UHFFFAOYSA-P
MW816.00 g/mol
LogP2.57
Rot. Bonds19

About 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide

1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide (PubChem CID 20591454) has the molecular formula C41H53N9O7S+2 and a molecular weight of 816.00 g/mol. Its IUPAC name is 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide
PubChem CID20591454
Molecular FormulaC41H53N9O7S+2
Molecular Weight816.00 g/mol
Exact Mass815.38
IUPAC Name1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(N)=O)c2)c1
InChIInChI=1S/C41H51N9O7S/c1-30-12-17-36(58(55,56)47-35-15-13-34(14-16-35)45-46-41(54)40(53)43-18-9-23-48-24-26-57-27-25-48)31(2)37(30)44-39(52)33-11-8-22-50(29-33)20-6-4-3-5-19-49-21-7-10-32(28-49)38(42)51/h7-8,10-17,21-22,28-29H,3-6,9,18-20,23-27H2,1-2H3,(H5-2,42,43,44,45,46,47,51,52,53,54)/p+2
InChIKeySIVQHJDYASYHNX-UHFFFAOYSA-P
XLogP2.57
TPSA208.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.00
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide (CID 20591454) is 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)c1ccc[n+](CCCCCC[n+]2cccc(C(N)=O)c2)c1.
What is the InChIKey of 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide?
The InChIKey is SIVQHJDYASYHNX-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H51N9O7S/c1-30-12-17-36(58(55,56)47-35-15-13-34(14-16-35)45-46-41(54)40(53)43-18-9-23-48-24-26-57-27-25-48)31(2)37(30)44-39(52)33-11-8-22-50(29-33)20-6-4-3-5-19-49-21-7-10-32(28-49)38(42)51/h7-8,10-17,21-22,28-29H,3-6,9,18-20,23-27H2,1-2H3,(H5-2,42,43,44,45,46,47,51,52,53,54)/p+2.
What are the key properties of 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide?
1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide has a molecular weight of 816.00 g/mol, XLogP of 2.57, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]carbamoyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20591454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).