1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine

C20H44N7+ — CID 91158310

IUPAC1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine
SMILESC[C-](C)C(CC/N=C(\N)N/C(N)=N/CC(C)C)C[N+]1(C)CC[N+](C)(C)CC1
InChIInChI=1S/C20H44N7/c1-16(2)14-24-20(22)25-19(21)23-9-8-18(17(3)4)15-27(7)12-10-26(5,6)11-13-27/h16,18H,8-15H2,1-7H3,(H5,21,22,23,24,25)/q+1
InChIKeyOVPSPPLWHIMGNX-UHFFFAOYSA-N
MW382.62 g/mol
LogP1.02
Rot. Bonds8

About 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine

1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine (PubChem CID 91158310) has the molecular formula C20H44N7+ and a molecular weight of 382.62 g/mol. Its IUPAC name is 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine.

Molecular Properties

Compound Name1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine
PubChem CID91158310
Molecular FormulaC20H44N7+
Molecular Weight382.62 g/mol
Exact Mass382.37
IUPAC Name1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine
SMILESC[C-](C)C(CC/N=C(\N)N/C(N)=N/CC(C)C)C[N+]1(C)CC[N+](C)(C)CC1
InChIInChI=1S/C20H44N7/c1-16(2)14-24-20(22)25-19(21)23-9-8-18(17(3)4)15-27(7)12-10-26(5,6)11-13-27/h16,18H,8-15H2,1-7H3,(H5,21,22,23,24,25)/q+1
InChIKeyOVPSPPLWHIMGNX-UHFFFAOYSA-N
XLogP1.02
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine?
The IUPAC name of 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine (CID 91158310) is 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine.
What is the SMILES notation for 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine?
The canonical SMILES for 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine is C[C-](C)C(CC/N=C(\N)N/C(N)=N/CC(C)C)C[N+]1(C)CC[N+](C)(C)CC1.
What is the InChIKey of 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine?
The InChIKey is OVPSPPLWHIMGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N7/c1-16(2)14-24-20(22)25-19(21)23-9-8-18(17(3)4)15-27(7)12-10-26(5,6)11-13-27/h16,18H,8-15H2,1-7H3,(H5,21,22,23,24,25)/q+1.
What are the key properties of 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine?
1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine has a molecular weight of 382.62 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-(2-methylpropyl)carbamimidoyl]-2-[4-methyl-3-[(1,4,4-trimethylpiperazine-1,4-diium-1-yl)methyl]pentyl]guanidine is sourced from PubChem (CID 91158310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).