4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium

C12H28N7O+ — CID 59333027

IUPAC4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium
SMILESCNC(=O)C/N=C(\N)N/C(N)=N/CCCC[N+](C)(C)C
InChIInChI=1S/C12H27N7O/c1-15-10(20)9-17-12(14)18-11(13)16-7-5-6-8-19(2,3)4/h5-9H2,1-4H3,(H5-,13,14,15,16,17,18,20)/p+1
InChIKeyDLLZDBZDTKHPDA-UHFFFAOYSA-O
MW286.40 g/mol
LogP-1.56
Rot. Bonds7

About 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium

4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium (PubChem CID 59333027) has the molecular formula C12H28N7O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium
PubChem CID59333027
Molecular FormulaC12H28N7O+
Molecular Weight286.40 g/mol
Exact Mass286.23
IUPAC Name4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium
SMILESCNC(=O)C/N=C(\N)N/C(N)=N/CCCC[N+](C)(C)C
InChIInChI=1S/C12H27N7O/c1-15-10(20)9-17-12(14)18-11(13)16-7-5-6-8-19(2,3)4/h5-9H2,1-4H3,(H5-,13,14,15,16,17,18,20)/p+1
InChIKeyDLLZDBZDTKHPDA-UHFFFAOYSA-O
XLogP-1.56
TPSA117.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[butylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033415
2-[[ethylamino-(3-fluoropropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110034931
2-[[(3-fluoropropylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110036825
2-[[amino(butylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111671008
3-(Ethyliminomethylideneamino)propyl-dimethyl-[2-(methylamino)-2-oxoethyl]azanium
CID 58783000
[N-(2-aminoethyl)-C-(methylcarbamoyl)carbonimidoyl]-trimethylazanium
CID 88160609
2-(diaminomethylideneamino)-N-[(2S)-1-(methylamino)butan-2-yl]acetamide
CID 89315102
N-[3-[ethyl(methyl)amino]propyl]-2-[(methylideneamino)methylideneamino]acetamide
CID 90245695
2-[[amino-[ethyl(methyl)amino]methylidene]amino]-N-methylpropanamide
CID 90245701
2-[(2-aminoethyliminomethylamino)methylideneamino]-N-[3-(dimethylamino)propyl]acetamide
CID 90245819
2-[[2-(dimethylamino)ethyliminomethylamino]methylideneamino]-N-methylacetamide
CID 90245824
2-[(ethyliminomethylamino)methylideneamino]-N-methylpropanamide
CID 90245898

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium?
The IUPAC name of 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium (CID 59333027) is 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium.
What is the SMILES notation for 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium?
The canonical SMILES for 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium is CNC(=O)C/N=C(\N)N/C(N)=N/CCCC[N+](C)(C)C.
What is the InChIKey of 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium?
The InChIKey is DLLZDBZDTKHPDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H27N7O/c1-15-10(20)9-17-12(14)18-11(13)16-7-5-6-8-19(2,3)4/h5-9H2,1-4H3,(H5-,13,14,15,16,17,18,20)/p+1.
What are the key properties of 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium?
4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium has a molecular weight of 286.40 g/mol, XLogP of -1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[[N'-[2-(methylamino)-2-oxoethyl]carbamimidoyl]amino]methylidene]amino]butyl-trimethylazanium is sourced from PubChem (CID 59333027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).