(1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine

C17H39N7+2 — CID 176529549

IUPAC(1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(N)/N=C(\N)NCCCC[N+]1(C)CC[N+](C)(C)CC1
InChIInChI=1S/C17H39N7/c1-15(2)14-21-17(19)22-16(18)20-8-6-7-9-24(5)12-10-23(3,4)11-13-24/h15H,6-14H2,1-5H3,(H5,18,19,20,21,22)/q+2
InChIKeyACUPKMXJAUOKHV-UHFFFAOYSA-N
MW341.55 g/mol
LogP0.18
Rot. Bonds7

About (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine

(1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine (PubChem CID 176529549) has the molecular formula C17H39N7+2 and a molecular weight of 341.55 g/mol. Its IUPAC name is (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name(1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine
PubChem CID176529549
Molecular FormulaC17H39N7+2
Molecular Weight341.55 g/mol
Exact Mass341.33
IUPAC Name(1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(N)/N=C(\N)NCCCC[N+]1(C)CC[N+](C)(C)CC1
InChIInChI=1S/C17H39N7/c1-15(2)14-21-17(19)22-16(18)20-8-6-7-9-24(5)12-10-23(3,4)11-13-24/h15H,6-14H2,1-5H3,(H5,18,19,20,21,22)/q+2
InChIKeyACUPKMXJAUOKHV-UHFFFAOYSA-N
XLogP0.18
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine?
The IUPAC name of (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine (CID 176529549) is (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine?
The canonical SMILES for (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine is CC(C)C/N=C(N)/N=C(\N)NCCCC[N+]1(C)CC[N+](C)(C)CC1.
What is the InChIKey of (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine?
The InChIKey is ACUPKMXJAUOKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H39N7/c1-15(2)14-21-17(19)22-16(18)20-8-6-7-9-24(5)12-10-23(3,4)11-13-24/h15H,6-14H2,1-5H3,(H5,18,19,20,21,22)/q+2.
What are the key properties of (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine?
(1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine has a molecular weight of 341.55 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[amino-[4-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)butylamino]methylidene]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 176529549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).