1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine

C22H49N7+2 — CID 167215105

IUPAC1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine
SMILESCCC(CC[N+]1(C)CC[N+](C)(C)CC1)CC(C)C/N=C(\N)N/C(N)=N/CC(C)C
InChIInChI=1S/C22H49N7/c1-8-20(9-10-29(7)13-11-28(5,6)12-14-29)15-19(4)17-26-22(24)27-21(23)25-16-18(2)3/h18-20H,8-17H2,1-7H3,(H5,23,24,25,26,27)/q+2
InChIKeyRHMBKDDXMGVRAT-UHFFFAOYSA-N
MW411.68 g/mol
LogP1.84
Rot. Bonds10

About 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine

1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine (PubChem CID 167215105) has the molecular formula C22H49N7+2 and a molecular weight of 411.68 g/mol. Its IUPAC name is 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine
PubChem CID167215105
Molecular FormulaC22H49N7+2
Molecular Weight411.68 g/mol
Exact Mass411.40
IUPAC Name1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine
SMILESCCC(CC[N+]1(C)CC[N+](C)(C)CC1)CC(C)C/N=C(\N)N/C(N)=N/CC(C)C
InChIInChI=1S/C22H49N7/c1-8-20(9-10-29(7)13-11-28(5,6)12-14-29)15-19(4)17-26-22(24)27-21(23)25-16-18(2)3/h18-20H,8-17H2,1-7H3,(H5,23,24,25,26,27)/q+2
InChIKeyRHMBKDDXMGVRAT-UHFFFAOYSA-N
XLogP1.84
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine (CID 167215105) is 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine is CCC(CC[N+]1(C)CC[N+](C)(C)CC1)CC(C)C/N=C(\N)N/C(N)=N/CC(C)C.
What is the InChIKey of 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine?
The InChIKey is RHMBKDDXMGVRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H49N7/c1-8-20(9-10-29(7)13-11-28(5,6)12-14-29)15-19(4)17-26-22(24)27-21(23)25-16-18(2)3/h18-20H,8-17H2,1-7H3,(H5,23,24,25,26,27)/q+2.
What are the key properties of 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine?
1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine has a molecular weight of 411.68 g/mol, XLogP of 1.84, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[4-ethyl-2-methyl-6-(1,4,4-trimethylpiperazine-1,4-diium-1-yl)hexyl]carbamimidoyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 167215105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).