N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride

C12H22Cl2N8O2 — CID 45259306

IUPACN-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)CCNC(=O)c1ccc(NC(=O)CN=C(N)N)n1C
InChIInChI=1S/C12H20N8O2.2ClH/c1-20-7(11(22)17-5-4-8(13)14)2-3-9(20)19-10(21)6-18-12(15)16;;/h2-3H,4-6H2,1H3,(H3,13,14)(H,17,22)(H,19,21)(H4,15,16,18);2*1H
InChIKeyOAORVNZNYJLFGX-UHFFFAOYSA-N
MW381.27 g/mol
LogP-0.86
Rot. Bonds7

About N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride

N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride (PubChem CID 45259306) has the molecular formula C12H22Cl2N8O2 and a molecular weight of 381.27 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
PubChem CID45259306
Molecular FormulaC12H22Cl2N8O2
Molecular Weight381.27 g/mol
Exact Mass380.12
IUPAC NameN-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)CCNC(=O)c1ccc(NC(=O)CN=C(N)N)n1C
InChIInChI=1S/C12H20N8O2.2ClH/c1-20-7(11(22)17-5-4-8(13)14)2-3-9(20)19-10(21)6-18-12(15)16;;/h2-3H,4-6H2,1H3,(H3,13,14)(H,17,22)(H,19,21)(H4,15,16,18);2*1H
InChIKeyOAORVNZNYJLFGX-UHFFFAOYSA-N
XLogP-0.86
TPSA177.40 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.27
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride?
The IUPAC name of N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride (CID 45259306) is N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)CCNC(=O)c1ccc(NC(=O)CN=C(N)N)n1C.
What is the InChIKey of N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride?
The InChIKey is OAORVNZNYJLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8O2.2ClH/c1-20-7(11(22)17-5-4-8(13)14)2-3-9(20)19-10(21)6-18-12(15)16;;/h2-3H,4-6H2,1H3,(H3,13,14)(H,17,22)(H,19,21)(H4,15,16,18);2*1H.
What are the key properties of N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride?
N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride has a molecular weight of 381.27 g/mol, XLogP of -0.86, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-iminopropyl)-5-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 45259306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).