diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride

C21H27ClN10O5 — CID 11734229

IUPACdiaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride
SMILES[2H]C([2H])(NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C)C([2H])([2H])[NH+]=C(N)N.[Cl-]
InChIInChI=1S/C21H26N10O5.ClH/c1-28-9-12(6-15(28)18(32)24-4-5-25-21(22)23)26-19(33)16-7-13(10-29(16)2)27-20(34)17-8-14(31(35)36)11-30(17)3;/h6-11H,4-5H2,1-3H3,(H,24,32)(H,26,33)(H,27,34)(H4,22,23,25);1H/i4D2,5D2;
InChIKeyVPMIYFYKTFOMCM-HGFPCDIYSA-N
MW538.99 g/mol
LogP-4.80
Rot. Bonds9

About diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride

diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride (PubChem CID 11734229) has the molecular formula C21H27ClN10O5 and a molecular weight of 538.99 g/mol. Its IUPAC name is diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride.

Molecular Properties

Compound Namediaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride
PubChem CID11734229
Molecular FormulaC21H27ClN10O5
Molecular Weight538.99 g/mol
Exact Mass538.21
IUPAC Namediaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride
SMILES[2H]C([2H])(NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C)C([2H])([2H])[NH+]=C(N)N.[Cl-]
InChIInChI=1S/C21H26N10O5.ClH/c1-28-9-12(6-15(28)18(32)24-4-5-25-21(22)23)26-19(33)16-7-13(10-29(16)2)27-20(34)17-8-14(31(35)36)11-30(17)3;/h6-11H,4-5H2,1-3H3,(H,24,32)(H,26,33)(H,27,34)(H4,22,23,25);1H/i4D2,5D2;
InChIKeyVPMIYFYKTFOMCM-HGFPCDIYSA-N
XLogP-4.80
TPSA211.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 5-4.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(carbamoylamino)ethyl]-1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxamide
CID 142656951
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
copper;1-methyl-N-[3-[4-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propylamino]butylamino]propyl]-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide;chloride
CID 72714912
N-(3-amino-3-iminopropyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 14039039
N-(6-amino-6-iminohexyl)-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326149
tert-butyl N-[2-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]ethyl]carbamate
CID 67389280
N-[3-amino-3-[3-(dimethylamino)propylimino]propyl]-1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 170326162
methyl 1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 170108124
N-[3-(dimethylamino)propyl]-4-[[1-[2-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-nitropyrrol-1-yl]ethyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 16726955
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[2-(1-methyl-4-nitropyrrol-2-yl)-2-oxoacetyl]pyrrole-2-carboxamide;hydrochloride
CID 10076179
ethyl 2-[3-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetate
CID 154032289

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride?
The IUPAC name of diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride (CID 11734229) is diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride.
What is the SMILES notation for diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride?
The canonical SMILES for diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride is [2H]C([2H])(NC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C)C([2H])([2H])[NH+]=C(N)N.[Cl-].
What is the InChIKey of diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride?
The InChIKey is VPMIYFYKTFOMCM-HGFPCDIYSA-N. The full InChI is InChI=1S/C21H26N10O5.ClH/c1-28-9-12(6-15(28)18(32)24-4-5-25-21(22)23)26-19(33)16-7-13(10-29(16)2)27-20(34)17-8-14(31(35)36)11-30(17)3;/h6-11H,4-5H2,1-3H3,(H,24,32)(H,26,33)(H,27,34)(H4,22,23,25);1H/i4D2,5D2;.
What are the key properties of diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride?
diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride has a molecular weight of 538.99 g/mol, XLogP of -4.80, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[1,1,2,2-tetradeuterio-2-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethyl]azanium chloride is sourced from PubChem (CID 11734229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).