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

C19H39IN4 — CID 109483866

IUPAC1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C19H38N4.HI/c1-6-7-8-9-10-13-22(5)19(20-4)21-15-18-12-11-14-23(16-18)17(2)3;/h6,17-18H,1,7-16H2,2-5H3,(H,20,21);1H
InChIKeyYJZYKODWDXWKLS-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.98
Rot. Bonds9

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

1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109483866) has the molecular formula C19H39IN4 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID109483866
Molecular FormulaC19H39IN4
Molecular Weight450.45 g/mol
Exact Mass450.22
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCC1CCCN(C(C)C)C1.I
InChIInChI=1S/C19H38N4.HI/c1-6-7-8-9-10-13-22(5)19(20-4)21-15-18-12-11-14-23(16-18)17(2)3;/h6,17-18H,1,7-16H2,2-5H3,(H,20,21);1H
InChIKeyYJZYKODWDXWKLS-UHFFFAOYSA-N
XLogP3.98
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.98
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
3-Ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
2-N,2-N,4-N,4-N-tetrabutyl-6-N-(2,2-dimethyl-6-methylidenepiperidin-4-yl)-6-N-methyl-1,2-dihydro-1,3,5-triazine-2,4,6-triamine
CID 176531616
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109482906
3-[2-(4-Ethylpiperazin-1-yl)propyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109482907
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109482944
3-Ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 109482945
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;hydroiodide
CID 109483116

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 109483866) is 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCC1CCCN(C(C)C)C1.I.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is YJZYKODWDXWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4.HI/c1-6-7-8-9-10-13-22(5)19(20-4)21-15-18-12-11-14-23(16-18)17(2)3;/h6,17-18H,1,7-16H2,2-5H3,(H,20,21);1H.
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-hept-6-enyl-1,2-dimethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 450.45 g/mol, XLogP of 3.98, 9 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-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109483866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).