calcium;carbamimidate;dichloride

C4H12CaCl2N8O4-4 — CID 73456692

IUPACcalcium;carbamimidate;dichloride
SMILES[Ca+2].[Cl-].[Cl-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-]
InChIInChI=1S/4CH4N2O.Ca.2ClH/c4*2-1(3)4;;;/h4*(H4,2,3,4);;2*1H/q;;;;+2;;/p-6
InChIKeyNDFOSZCNJDRWNO-UHFFFAOYSA-H
MW347.18 g/mol
LogP-13.41
Rot. Bonds

About calcium;carbamimidate;dichloride

calcium;carbamimidate;dichloride (PubChem CID 73456692) has the molecular formula C4H12CaCl2N8O4-4 and a molecular weight of 347.18 g/mol. Its IUPAC name is calcium;carbamimidate;dichloride.

Molecular Properties

Compound Namecalcium;carbamimidate;dichloride
PubChem CID73456692
Molecular FormulaC4H12CaCl2N8O4-4
Molecular Weight347.18 g/mol
Exact Mass346.00
IUPAC Namecalcium;carbamimidate;dichloride
SMILES[Ca+2].[Cl-].[Cl-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-]
InChIInChI=1S/4CH4N2O.Ca.2ClH/c4*2-1(3)4;;;/h4*(H4,2,3,4);;2*1H/q;;;;+2;;/p-6
InChIKeyNDFOSZCNJDRWNO-UHFFFAOYSA-H
XLogP-13.41
TPSA291.72 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.18
LogP ≤ 5-13.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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carbamimidate;sulfuric acid;tetrakis(hydroxymethyl)phosphanium
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ethanimidamide;tetrakis(2-oxopropanoate);titanium(4+)
CID 158288626
1-nitro-N-oxido-N-oxomethanimidamide
CID 54476770
carbamimidoyl(methyl)azanium acetate
CID 141435217
1,3-diamino-1,3-dicarbamimidoylurea
CID 174816814
ethanediimidamide;trihydrochloride
CID 139639987
ethanimidamide;propan-2-one;vanadium
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methylphosphanylmethanimidamide
CID 59610794
ethanimidamide;propan-2-one;titanium
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Frequently Asked Questions

What is the IUPAC name of calcium;carbamimidate;dichloride?
The IUPAC name of calcium;carbamimidate;dichloride (CID 73456692) is calcium;carbamimidate;dichloride.
What is the SMILES notation for calcium;carbamimidate;dichloride?
The canonical SMILES for calcium;carbamimidate;dichloride is [Ca+2].[Cl-].[Cl-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-].[H]/N=C(\N)[O-].
What is the InChIKey of calcium;carbamimidate;dichloride?
The InChIKey is NDFOSZCNJDRWNO-UHFFFAOYSA-H. The full InChI is InChI=1S/4CH4N2O.Ca.2ClH/c4*2-1(3)4;;;/h4*(H4,2,3,4);;2*1H/q;;;;+2;;/p-6.
What are the key properties of calcium;carbamimidate;dichloride?
calcium;carbamimidate;dichloride has a molecular weight of 347.18 g/mol, XLogP of -13.41, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;carbamimidate;dichloride is sourced from PubChem (CID 73456692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).