2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium

C20H28N11O4+ — CID 102212881

IUPAC2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium
SMILESCN(C)CC[NH2+]C(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C
InChIInChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1
InChIKeyPFRKDKQPQSBYQX-UHFFFAOYSA-O
MW486.52 g/mol
LogP-1.77
Rot. Bonds10

About 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium

2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium (PubChem CID 102212881) has the molecular formula C20H28N11O4+ and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium.

Molecular Properties

Compound Name2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium
PubChem CID102212881
Molecular FormulaC20H28N11O4+
Molecular Weight486.52 g/mol
Exact Mass486.23
IUPAC Name2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium
SMILESCN(C)CC[NH2+]C(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C
InChIInChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1
InChIKeyPFRKDKQPQSBYQX-UHFFFAOYSA-O
XLogP-1.77
TPSA177.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium?
The IUPAC name of 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium (CID 102212881) is 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium.
What is the SMILES notation for 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium?
The canonical SMILES for 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium is CN(C)CC[NH2+]C(=O)c1nc(NC(=O)c2nc(NC(=O)c3nc(NC=O)cn3C)cn2C)cn1C.
What is the InChIKey of 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium?
The InChIKey is PFRKDKQPQSBYQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1.
What are the key properties of 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium?
2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium has a molecular weight of 486.52 g/mol, XLogP of -1.77, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl-[4-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]azanium is sourced from PubChem (CID 102212881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).