[1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium

C14H20N9O3+ — CID 4630069

IUPAC[1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium
SMILESCn1cc(NC(=O)c2nc(NC=O)cn2C)nc1C(=O)NCCC(N)=[NH2+]
InChIInChI=1S/C14H19N9O3/c1-22-5-9(18-7-24)19-12(22)14(26)21-10-6-23(2)11(20-10)13(25)17-4-3-8(15)16/h5-7H,3-4H2,1-2H3,(H3,15,16)(H,17,25)(H,18,24)(H,21,26)/p+1
InChIKeyWISSDOJERIUENW-UHFFFAOYSA-O
MW362.37 g/mol
LogP-2.79
Rot. Bonds8

About [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium

[1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium (PubChem CID 4630069) has the molecular formula C14H20N9O3+ and a molecular weight of 362.37 g/mol. Its IUPAC name is [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium.

Molecular Properties

Compound Name[1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium
PubChem CID4630069
Molecular FormulaC14H20N9O3+
Molecular Weight362.37 g/mol
Exact Mass362.17
IUPAC Name[1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium
SMILESCn1cc(NC(=O)c2nc(NC=O)cn2C)nc1C(=O)NCCC(N)=[NH2+]
InChIInChI=1S/C14H19N9O3/c1-22-5-9(18-7-24)19-12(22)14(26)21-10-6-23(2)11(20-10)13(25)17-4-3-8(15)16/h5-7H,3-4H2,1-2H3,(H3,15,16)(H,17,25)(H,18,24)(H,21,26)/p+1
InChIKeyWISSDOJERIUENW-UHFFFAOYSA-O
XLogP-2.79
TPSA174.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 5-2.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-4-formamido-1-methylimidazole-2-carboxamide
CID 10473815
Di-imidazole lexitropsin
CID 449424
N-(2-(((2-(Dimethylamino)ethyl)amino)carbonyl)-1-methyl-1H-imidazol-4-yl)-4-(((4-(formylamino)-1-methyl-1H-imidazol-2-yl)carbonyl)amino)-1-methyl-1H-imidazole-2-carboxamide
CID 1265
1H-Imidazole-2-carboxamide, 4-((((aminoiminomethyl)amino)acetyl)amino)-N-(2-(((3-amino-3-iminopropyl)amino)carbonyl)-1-methyl-1H-imidazol-4-yl)-1-methyl-, sulfate (1:1)
CID 149711
N-[2-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-imidazol-4-yl]-4-[(2-guanidinoacetyl)amino]-1-methyl-imidazole-2-carboxamide
CID 149712
1H-Imidazole-2-carboxamide, 4-[[[(aminoiminomethyl)amino]acetyl]amino]-N-[2-[[[2-[[(3-amino-3-iminopropyl)amino]carbonyl]-1-methyl-1H-imidazol-4-yl]amino]carbonyl]-1-methyl-1H-imidazol-4-yl]-1-methyl-
CID 175886
N-[2-[[2-[3-(dimethylamino)propylcarbamoyl]-1-methyl-imidazol-4-yl]carbamoyl]-1-methyl-imidazol-4-yl]-4-formamido-1-methyl-imidazole-2-carboxamide
CID 3009882
4-[(2-bromoacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10004140
N-[2-(dimethylamino)ethyl]-4-formamido-1-methylimidazole-2-carboxamide
CID 10014483
4-[[4-[(2,2-dichloroacetyl)amino]-1-methylimidazole-2-carbonyl]amino]-N-[2-(dimethylamino)ethyl]-1-methylimidazole-2-carboxamide
CID 10072186
4-(cyclopropanecarbonylamino)-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10386380
4-[(2-chloroacetyl)amino]-N-[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
CID 10409331

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium?
The IUPAC name of [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium (CID 4630069) is [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium.
What is the SMILES notation for [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium?
The canonical SMILES for [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium is Cn1cc(NC(=O)c2nc(NC=O)cn2C)nc1C(=O)NCCC(N)=[NH2+].
What is the InChIKey of [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium?
The InChIKey is WISSDOJERIUENW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N9O3/c1-22-5-9(18-7-24)19-12(22)14(26)21-10-6-23(2)11(20-10)13(25)17-4-3-8(15)16/h5-7H,3-4H2,1-2H3,(H3,15,16)(H,17,25)(H,18,24)(H,21,26)/p+1.
What are the key properties of [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium?
[1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium has a molecular weight of 362.37 g/mol, XLogP of -2.79, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[[4-[(4-formamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]propylidene]azanium is sourced from PubChem (CID 4630069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).