1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide

C17H35IN4 — CID 109497741

IUPAC1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C17H34N4.HI/c1-6-7-8-11-20(5)17(18-4)19-14-16(15(2)3)21-12-9-10-13-21;/h6,15-16H,1,7-14H2,2-5H3,(H,18,19);1H
InChIKeyNDWXZNOAXNRJGB-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.20
Rot. Bonds8

About 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide

1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497741) has the molecular formula C17H35IN4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497741
Molecular FormulaC17H35IN4
Molecular Weight422.40 g/mol
Exact Mass422.19
IUPAC Name1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCCC1.I
InChIInChI=1S/C17H34N4.HI/c1-6-7-8-11-20(5)17(18-4)19-14-16(15(2)3)21-12-9-10-13-21;/h6,15-16H,1,7-14H2,2-5H3,(H,18,19);1H
InChIKeyNDWXZNOAXNRJGB-UHFFFAOYSA-N
XLogP3.20
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.20
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-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916106
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916107
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
3-[(1-Ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483204
3-[(1-Ethylpyrrolidin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483205
3-[2-Cyclopropyl-2-(dimethylamino)ethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483522
1-Hept-6-enyl-1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109483530
1-Hept-6-enyl-1,2-dimethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109483531
3-Ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 109483750
3-Ethyl-1-hept-6-enyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109483751
1-Hept-6-enyl-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109483844

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide (CID 109497741) is 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCC(C(C)C)N1CCCC1.I.
What is the InChIKey of 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is NDWXZNOAXNRJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4.HI/c1-6-7-8-11-20(5)17(18-4)19-14-16(15(2)3)21-12-9-10-13-21;/h6,15-16H,1,7-14H2,2-5H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide?
1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 422.40 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).