N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide

C18H24N10O4S — CID 3065992

IUPACN-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide
SMILES[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(S(=O)(=O)c2cc(OC)c(OC)cc2/N=C/NN=C(N)N)cc1
InChIInChI=1S/C18H24N10O4S/c1-31-13-7-12(25-9-26-27-16(19)20)15(8-14(13)32-2)33(29,30)11-5-3-10(4-6-11)28(17(21)22)18(23)24/h3-9H,1-2H3,(H3,21,22)(H3,23,24)(H,25,26)(H4,19,20,27)
InChIKeyZKFVGIIUXDGNAB-UHFFFAOYSA-N
MW476.52 g/mol
LogP-0.43
Rot. Bonds8

About N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide

N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide (PubChem CID 3065992) has the molecular formula C18H24N10O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide.

Molecular Properties

Compound NameN-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide
PubChem CID3065992
Molecular FormulaC18H24N10O4S
Molecular Weight476.52 g/mol
Exact Mass476.17
IUPAC NameN-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide
SMILES[H]/N=C(\N)N(/C(N)=N/[H])c1ccc(S(=O)(=O)c2cc(OC)c(OC)cc2/N=C/NN=C(N)N)cc1
InChIInChI=1S/C18H24N10O4S/c1-31-13-7-12(25-9-26-27-16(19)20)15(8-14(13)32-2)33(29,30)11-5-3-10(4-6-11)28(17(21)22)18(23)24/h3-9H,1-2H3,(H3,21,22)(H3,23,24)(H,25,26)(H4,19,20,27)
InChIKeyZKFVGIIUXDGNAB-UHFFFAOYSA-N
XLogP-0.43
TPSA244.37 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 5-0.43
H-Bond Donors ≤ 57
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide?
The IUPAC name of N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide (CID 3065992) is N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide.
What is the SMILES notation for N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide?
The canonical SMILES for N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide is [H]/N=C(\N)N(/C(N)=N/[H])c1ccc(S(=O)(=O)c2cc(OC)c(OC)cc2/N=C/NN=C(N)N)cc1.
What is the InChIKey of N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide?
The InChIKey is ZKFVGIIUXDGNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N10O4S/c1-31-13-7-12(25-9-26-27-16(19)20)15(8-14(13)32-2)33(29,30)11-5-3-10(4-6-11)28(17(21)22)18(23)24/h3-9H,1-2H3,(H3,21,22)(H3,23,24)(H,25,26)(H4,19,20,27).
What are the key properties of N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide?
N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide has a molecular weight of 476.52 g/mol, XLogP of -0.43, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylideneamino)-N'-[2-[4-(dicarbamimidoylamino)phenyl]sulfonyl-4,5-dimethoxyphenyl]methanimidamide is sourced from PubChem (CID 3065992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).