2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide

C18H36IN3O2 — CID 109484276

IUPAC2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC(O)COCC1CC1)NCC.I
InChIInChI=1S/C18H35N3O2.HI/c1-4-6-7-8-9-12-21(3)18(19-5-2)20-13-17(22)15-23-14-16-10-11-16;/h4,16-17,22H,1,5-15H2,2-3H3,(H,19,20);1H
InChIKeyABHYXWDYNBIAIT-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.04
Rot. Bonds13

About 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide

2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide (PubChem CID 109484276) has the molecular formula C18H36IN3O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
PubChem CID109484276
Molecular FormulaC18H36IN3O2
Molecular Weight453.41 g/mol
Exact Mass453.19
IUPAC Name2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N/CC(O)COCC1CC1)NCC.I
InChIInChI=1S/C18H35N3O2.HI/c1-4-6-7-8-9-12-21(3)18(19-5-2)20-13-17(22)15-23-14-16-10-11-16;/h4,16-17,22H,1,5-15H2,2-3H3,(H,19,20);1H
InChIKeyABHYXWDYNBIAIT-UHFFFAOYSA-N
XLogP3.04
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide (CID 109484276) is 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N/CC(O)COCC1CC1)NCC.I.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
The InChIKey is ABHYXWDYNBIAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2.HI/c1-4-6-7-8-9-12-21(3)18(19-5-2)20-13-17(22)15-23-14-16-10-11-16;/h4,16-17,22H,1,5-15H2,2-3H3,(H,19,20);1H.
What are the key properties of 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide?
2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 3.04, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 109484276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).