1-amino-1-heptadecylguanidine

C18H40N4 — CID 141113274

IUPAC1-amino-1-heptadecylguanidine
SMILES[H]/N=C(\N)N(N)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C18H40N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(21)18(19)20/h2-17,21H2,1H3,(H3,19,20)
InChIKeyNOQFQJVARZFONK-UHFFFAOYSA-N
MW312.55 g/mol
LogP4.93
Rot. Bonds16

About 1-amino-1-heptadecylguanidine

1-amino-1-heptadecylguanidine (PubChem CID 141113274) has the molecular formula C18H40N4 and a molecular weight of 312.55 g/mol. Its IUPAC name is 1-amino-1-heptadecylguanidine.

Molecular Properties

Compound Name1-amino-1-heptadecylguanidine
PubChem CID141113274
Molecular FormulaC18H40N4
Molecular Weight312.55 g/mol
Exact Mass312.33
IUPAC Name1-amino-1-heptadecylguanidine
SMILES[H]/N=C(\N)N(N)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C18H40N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(21)18(19)20/h2-17,21H2,1H3,(H3,19,20)
InChIKeyNOQFQJVARZFONK-UHFFFAOYSA-N
XLogP4.93
TPSA79.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-1-dodecylguanidine
CID 141286246
1-dodecyl-1-pentylguanidine
CID 88762865
1,1-didodecylguanidine
CID 23103902
1-amino-1-[2-[amino(carbamimidoyl)amino]ethyl]guanidine;dihydrochloride
CID 173440460
acetic acid;1,1-dioctylguanidine
CID 71338115
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
1-amino-1-(2-hydroxyethyl)guanidine
CID 15114687
1-butyl-1-hydroxyguanidine
CID 55288777
sodium 2-[carbamimidoyl(tridecyl)amino]acetate
CID 25029236
acetic acid;1-amino-1-ethylguanidine
CID 174864621
1-hexyl-1-(oxiran-2-ylmethyl)guanidine
CID 175326885
1-carbamimidamidoguanidine;1-(diaminomethylideneamino)-1-dodecylguanidine
CID 176538170

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-heptadecylguanidine?
The IUPAC name of 1-amino-1-heptadecylguanidine (CID 141113274) is 1-amino-1-heptadecylguanidine.
What is the SMILES notation for 1-amino-1-heptadecylguanidine?
The canonical SMILES for 1-amino-1-heptadecylguanidine is [H]/N=C(\N)N(N)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-amino-1-heptadecylguanidine?
The InChIKey is NOQFQJVARZFONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(21)18(19)20/h2-17,21H2,1H3,(H3,19,20).
What are the key properties of 1-amino-1-heptadecylguanidine?
1-amino-1-heptadecylguanidine has a molecular weight of 312.55 g/mol, XLogP of 4.93, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-heptadecylguanidine is sourced from PubChem (CID 141113274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).