2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride

C36H40Cl2N6O8 — CID 71431363

IUPAC2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride
SMILESC[N+](C)(CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O)Cc1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-]
InChIInChI=1S/C36H38N6O8.2ClH/c1-41(2,21-23-5-9-25(10-6-23)39(47)48)19-17-37-27-13-14-28(32-31(27)35(45)33-29(43)15-16-30(44)34(33)36(32)46)38-18-20-42(3,4)22-24-7-11-26(12-8-24)40(49)50;;/h5-16H,17-22H2,1-4H3,(H2-2,37,38,43,44,45,46);2*1H
InChIKeyJSZMUIARVRYHPU-UHFFFAOYSA-N
MW755.66 g/mol
LogP-0.93
Rot. Bonds14

About 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride

2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride (PubChem CID 71431363) has the molecular formula C36H40Cl2N6O8 and a molecular weight of 755.66 g/mol. Its IUPAC name is 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride.

Molecular Properties

Compound Name2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride
PubChem CID71431363
Molecular FormulaC36H40Cl2N6O8
Molecular Weight755.66 g/mol
Exact Mass754.23
IUPAC Name2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride
SMILESC[N+](C)(CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O)Cc1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-]
InChIInChI=1S/C36H38N6O8.2ClH/c1-41(2,21-23-5-9-25(10-6-23)39(47)48)19-17-37-27-13-14-28(32-31(27)35(45)33-29(43)15-16-30(44)34(33)36(32)46)38-18-20-42(3,4)22-24-7-11-26(12-8-24)40(49)50;;/h5-16H,17-22H2,1-4H3,(H2-2,37,38,43,44,45,46);2*1H
InChIKeyJSZMUIARVRYHPU-UHFFFAOYSA-N
XLogP-0.93
TPSA184.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.66
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride?
The IUPAC name of 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride (CID 71431363) is 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride.
What is the SMILES notation for 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride?
The canonical SMILES for 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride is C[N+](C)(CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1c(O)ccc(O)c1C2=O)Cc1ccc([N+](=O)[O-])cc1.[Cl-].[Cl-].
What is the InChIKey of 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride?
The InChIKey is JSZMUIARVRYHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O8.2ClH/c1-41(2,21-23-5-9-25(10-6-23)39(47)48)19-17-37-27-13-14-28(32-31(27)35(45)33-29(43)15-16-30(44)34(33)36(32)46)38-18-20-42(3,4)22-24-7-11-26(12-8-24)40(49)50;;/h5-16H,17-22H2,1-4H3,(H2-2,37,38,43,44,45,46);2*1H.
What are the key properties of 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride?
2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride has a molecular weight of 755.66 g/mol, XLogP of -0.93, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[dimethyl-[(4-nitrophenyl)methyl]azaniumyl]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl-dimethyl-[(4-nitrophenyl)methyl]azanium dichloride is sourced from PubChem (CID 71431363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).