3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

C21H41IN4O — CID 109484567

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC1(N2CCCC2)CCOCC1)NCC.I
InChIInChI=1S/C21H40N4O.HI/c1-4-6-7-8-9-14-24(3)20(22-5-2)23-19-21(12-17-26-18-13-21)25-15-10-11-16-25;/h4H,1,5-19H2,2-3H3,(H,22,23);1H
InChIKeyBACBHUWBAAZVFW-UHFFFAOYSA-N
MW492.49 g/mol
LogP3.89
Rot. Bonds10

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide

3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109484567) has the molecular formula C21H41IN4O and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID109484567
Molecular FormulaC21H41IN4O
Molecular Weight492.49 g/mol
Exact Mass492.23
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC1(N2CCCC2)CCOCC1)NCC.I
InChIInChI=1S/C21H40N4O.HI/c1-4-6-7-8-9-14-24(3)20(22-5-2)23-19-21(12-17-26-18-13-21)25-15-10-11-16-25;/h4H,1,5-19H2,2-3H3,(H,22,23);1H
InChIKeyBACBHUWBAAZVFW-UHFFFAOYSA-N
XLogP3.89
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine
CID 109499230
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
3-ethyl-1-hept-6-enyl-1-methyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 109484107
3-ethyl-2-[(1-hydroxycyclohexyl)methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498855
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452
2-[[1-(2-ethoxyethyl)cyclopropyl]methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484579
1-butyl-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111159222
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 109484377
2-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109496903
1-hept-6-enyl-1,2-dimethyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109483984
1-ethyl-3-propan-2-yl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 111834702

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide (CID 109484567) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CC1(N2CCCC2)CCOCC1)NCC.I.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BACBHUWBAAZVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O.HI/c1-4-6-7-8-9-14-24(3)20(22-5-2)23-19-21(12-17-26-18-13-21)25-15-10-11-16-25;/h4H,1,5-19H2,2-3H3,(H,22,23);1H.
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 492.49 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109484567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).