5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide

C39H47N10O4S2+ — CID 123351768

IUPAC5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)C(C)(C)C)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CN(C(=O)CCCc4ccccc4)C3)sc21
InChIInChI=1S/C39H46N10O4S2/c1-20-21(2)46-49(19-26-22(3)44-45-36-29(26)31(41)32(54-36)34(51)43-25-17-48(18-25)38(53)39(4,5)6)37-28(20)30(40)33(55-37)35(52)42-24-15-47(16-24)27(50)14-10-13-23-11-8-7-9-12-23/h7-9,11-12,24-25H,10,13-19H2,1-6H3,(H5-,40,41,42,43,51,52)/p+1
InChIKeyZMPNCSSYLWNKLH-UHFFFAOYSA-O
MW784.00 g/mol
LogP3.68
Rot. Bonds10

About 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide

5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide (PubChem CID 123351768) has the molecular formula C39H47N10O4S2+ and a molecular weight of 784.00 g/mol. Its IUPAC name is 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide
PubChem CID123351768
Molecular FormulaC39H47N10O4S2+
Molecular Weight784.00 g/mol
Exact Mass783.32
IUPAC Name5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide
SMILESCc1nnc2sc(C(=O)NC3CN(C(=O)C(C)(C)C)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CN(C(=O)CCCc4ccccc4)C3)sc21
InChIInChI=1S/C39H46N10O4S2/c1-20-21(2)46-49(19-26-22(3)44-45-36-29(26)31(41)32(54-36)34(51)43-25-17-48(18-25)38(53)39(4,5)6)37-28(20)30(40)33(55-37)35(52)42-24-15-47(16-24)27(50)14-10-13-23-11-8-7-9-12-23/h7-9,11-12,24-25H,10,13-19H2,1-6H3,(H5-,40,41,42,43,51,52)/p+1
InChIKeyZMPNCSSYLWNKLH-UHFFFAOYSA-O
XLogP3.68
TPSA193.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.00
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide with MolForge

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Related Compounds

CID 137635043
CID 137635043
5-amino-N-(1-benzoylazetidin-3-yl)-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777146
5-amino-3,4-dimethyl-N-[1-(phenylcarbamoyl)azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777237
5-amino-3,4-dimethyl-N-(1-phenylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide
CID 89777356
5-amino-N-[1-(4-fluorophenyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 132063677
5-amino-N-[1-(2-fluorophenyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 137645473
5-amino-N-[1-(2,4-difluorophenyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 137649175
5-amino-N-[1-(3,4-difluorophenyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 137656219
(5-Amino-3,4-dimethylthieno[2,3-c]pyridazin-6-yl)-[3-[(4-fluorophenyl)methylamino]azetidin-1-yl]methanone
CID 71735834
5-amino-N-[1-(4-fluorobenzoyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777071
5-amino-N-[1-(2,6-difluorobenzoyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777079
5-amino-N-[1-(3-fluorobenzoyl)azetidin-3-yl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777250

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The IUPAC name of 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide (CID 123351768) is 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide.
What is the SMILES notation for 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The canonical SMILES for 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide is Cc1nnc2sc(C(=O)NC3CN(C(=O)C(C)(C)C)C3)c(N)c2c1C[n+]1nc(C)c(C)c2c(N)c(C(=O)NC3CN(C(=O)CCCc4ccccc4)C3)sc21.
What is the InChIKey of 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
The InChIKey is ZMPNCSSYLWNKLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46N10O4S2/c1-20-21(2)46-49(19-26-22(3)44-45-36-29(26)31(41)32(54-36)34(51)43-25-17-48(18-25)38(53)39(4,5)6)37-28(20)30(40)33(55-37)35(52)42-24-15-47(16-24)27(50)14-10-13-23-11-8-7-9-12-23/h7-9,11-12,24-25H,10,13-19H2,1-6H3,(H5-,40,41,42,43,51,52)/p+1.
What are the key properties of 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide?
5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide has a molecular weight of 784.00 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[5-amino-6-[[1-(2,2-dimethylpropanoyl)azetidin-3-yl]carbamoyl]-3-methylthieno[2,3-c]pyridazin-4-yl]methyl]-3,4-dimethyl-N-[1-(4-phenylbutanoyl)azetidin-3-yl]thieno[2,3-c]pyridazin-1-ium-6-carboxamide is sourced from PubChem (CID 123351768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).