(6-carbamimidoylnaphthalen-2-yl) octadecanoate

C29H44N2O2 — CID 13146240

IUPAC(6-carbamimidoylnaphthalen-2-yl) octadecanoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)CCCCCCCCCCCCCCCCC)ccc2c1
InChIInChI=1S/C29H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)33-27-21-20-24-22-26(29(30)31)19-18-25(24)23-27/h18-23H,2-17H2,1H3,(H3,30,31)
InChIKeyIPQCJCLWCOTRSA-UHFFFAOYSA-N
MW452.68 g/mol
LogP8.29
Rot. Bonds18

About (6-carbamimidoylnaphthalen-2-yl) octadecanoate

(6-carbamimidoylnaphthalen-2-yl) octadecanoate (PubChem CID 13146240) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl) octadecanoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl) octadecanoate
PubChem CID13146240
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name(6-carbamimidoylnaphthalen-2-yl) octadecanoate
SMILES[H]/N=C(\N)c1ccc2cc(OC(=O)CCCCCCCCCCCCCCCCC)ccc2c1
InChIInChI=1S/C29H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)33-27-21-20-24-22-26(29(30)31)19-18-25(24)23-27/h18-23H,2-17H2,1H3,(H3,30,31)
InChIKeyIPQCJCLWCOTRSA-UHFFFAOYSA-N
XLogP8.29
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 58.29
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate
CID 57160258
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl decanoate
CID 88694163
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
(6-cyanonaphthalen-2-yl) heptanoate
CID 22217405
(6-cyanonaphthalen-2-yl) decanoate
CID 597944
methyl 2-(6-carbamimidoylnaphthalen-2-yl)oxyacetate
CID 10904773
4-hexanoylbenzenecarboximidamide
CID 57228852
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884
6-methoxynaphthalene-2-carboximidamide
CID 3274917
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822

Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl) octadecanoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl) octadecanoate (CID 13146240) is (6-carbamimidoylnaphthalen-2-yl) octadecanoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl) octadecanoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl) octadecanoate is [H]/N=C(\N)c1ccc2cc(OC(=O)CCCCCCCCCCCCCCCCC)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl) octadecanoate?
The InChIKey is IPQCJCLWCOTRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)33-27-21-20-24-22-26(29(30)31)19-18-25(24)23-27/h18-23H,2-17H2,1H3,(H3,30,31).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl) octadecanoate?
(6-carbamimidoylnaphthalen-2-yl) octadecanoate has a molecular weight of 452.68 g/mol, XLogP of 8.29, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl) octadecanoate is sourced from PubChem (CID 13146240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).