N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide

C16H31IN4O — CID 109483162

IUPACN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCNC(=O)C1CC1.I
InChIInChI=1S/C16H30N4O.HI/c1-4-5-6-7-8-13-20(3)16(17-2)19-12-11-18-15(21)14-9-10-14;/h4,14H,1,5-13H2,2-3H3,(H,17,19)(H,18,21);1H
InChIKeyCECUCCCFAUEIRQ-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.38
Rot. Bonds10

About N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 109483162) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID109483162
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC NameN-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCCNC(=O)C1CC1.I
InChIInChI=1S/C16H30N4O.HI/c1-4-5-6-7-8-13-20(3)16(17-2)19-12-11-18-15(21)14-9-10-14;/h4,14H,1,5-13H2,2-3H3,(H,17,19)(H,18,21);1H
InChIKeyCECUCCCFAUEIRQ-UHFFFAOYSA-N
XLogP2.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 109483162) is N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is CECUCCCFAUEIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-4-5-6-7-8-13-20(3)16(17-2)19-12-11-18-15(21)14-9-10-14;/h4,14H,1,5-13H2,2-3H3,(H,17,19)(H,18,21);1H.
What are the key properties of N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 109483162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).