1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide

C20H41IN4 — CID 109483116

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN(CC(C)C)C1.I
InChIInChI=1S/C20H40N4.HI/c1-6-7-8-9-10-13-23(5)20(21-4)22-15-19-12-11-14-24(17-19)16-18(2)3;/h6,18-19H,1,7-17H2,2-5H3,(H,21,22);1H
InChIKeyOSCCCMSWFCCRLU-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.23
Rot. Bonds10

About 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide

1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 109483116) has the molecular formula C20H41IN4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID109483116
Molecular FormulaC20H41IN4
Molecular Weight464.48 g/mol
Exact Mass464.24
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN(CC(C)C)C1.I
InChIInChI=1S/C20H40N4.HI/c1-6-7-8-9-10-13-23(5)20(21-4)22-15-19-12-11-14-24(17-19)16-18(2)3;/h6,18-19H,1,7-17H2,2-5H3,(H,21,22);1H
InChIKeyOSCCCMSWFCCRLU-UHFFFAOYSA-N
XLogP4.23
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109483380
1-Hept-6-enyl-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109483381
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109496879
1,2-Dimethyl-1-pent-4-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109496880
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109498320
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482906
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109482944
3-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109482982
3-Ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]-1-hept-6-enyl-1-methylguanidine
CID 109482983
1-Hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine
CID 109483117
3-[2-(4-Ethylpiperazin-1-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483146

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide (CID 109483116) is 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC1CCCN(CC(C)C)C1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is OSCCCMSWFCCRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4.HI/c1-6-7-8-9-10-13-23(5)20(21-4)22-15-19-12-11-14-24(17-19)16-18(2)3;/h6,18-19H,1,7-17H2,2-5H3,(H,21,22);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 464.48 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109483116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).