3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

C19H30IN5 — CID 109483900

IUPAC3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C19H29N5.HI/c1-4-5-6-7-10-15-24(3)19(20-2)21-14-13-18-22-16-11-8-9-12-17(16)23-18;/h4,8-9,11-12H,1,5-7,10,13-15H2,2-3H3,(H,20,21)(H,22,23);1H
InChIKeyJMFVCHWWOIVMDA-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.98
Rot. Bonds9

About 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483900) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483900
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C19H29N5.HI/c1-4-5-6-7-10-15-24(3)19(20-2)21-14-13-18-22-16-11-8-9-12-17(16)23-18;/h4,8-9,11-12H,1,5-7,10,13-15H2,2-3H3,(H,20,21)(H,22,23);1H
InChIKeyJMFVCHWWOIVMDA-UHFFFAOYSA-N
XLogP3.98
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
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

3-[2-(1H-indol-2-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496349
3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483767
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
3-[2-(1H-indol-3-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496534
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111241486
1-hept-6-enyl-1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109483987
3-butyl-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483890
1-hept-6-enyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109484555
3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497788
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109483710

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483900) is 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCc1nc2ccccc2[nH]1.I.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is JMFVCHWWOIVMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-4-5-6-7-10-15-24(3)19(20-2)21-14-13-18-22-16-11-8-9-12-17(16)23-18;/h4,8-9,11-12H,1,5-7,10,13-15H2,2-3H3,(H,20,21)(H,22,23);1H.
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109483900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).