(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate

C30H46N2O4S — CID 57160258

IUPAC(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate
SMILES[H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCCCCCCCCCCCCCCCC)ccc2c1
InChIInChI=1S/C30H46N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(33)36-37(34,35)24-25-18-19-27-23-28(30(31)32)21-20-26(27)22-25/h18-23H,2-17,24H2,1H3,(H3,31,32)
InChIKeyMBHQYKXLJNNYKG-UHFFFAOYSA-N
MW530.78 g/mol
LogP7.76
Rot. Bonds20

About (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate

(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate (PubChem CID 57160258) has the molecular formula C30H46N2O4S and a molecular weight of 530.78 g/mol. Its IUPAC name is (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate.

Molecular Properties

Compound Name(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate
PubChem CID57160258
Molecular FormulaC30H46N2O4S
Molecular Weight530.78 g/mol
Exact Mass530.32
IUPAC Name(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate
SMILES[H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCCCCCCCCCCCCCCCC)ccc2c1
InChIInChI=1S/C30H46N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(33)36-37(34,35)24-25-18-19-27-23-28(30(31)32)21-20-26(27)22-25/h18-23H,2-17,24H2,1H3,(H3,31,32)
InChIKeyMBHQYKXLJNNYKG-UHFFFAOYSA-N
XLogP7.76
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.78
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate?
The IUPAC name of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate (CID 57160258) is (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate.
What is the SMILES notation for (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate?
The canonical SMILES for (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate is [H]/N=C(\N)c1ccc2cc(CS(=O)(=O)OC(=O)CCCCCCCCCCCCCCCCC)ccc2c1.
What is the InChIKey of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate?
The InChIKey is MBHQYKXLJNNYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29(33)36-37(34,35)24-25-18-19-27-23-28(30(31)32)21-20-26(27)22-25/h18-23H,2-17,24H2,1H3,(H3,31,32).
What are the key properties of (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate?
(6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate has a molecular weight of 530.78 g/mol, XLogP of 7.76, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carbamimidoylnaphthalen-2-yl)methylsulfonyl octadecanoate is sourced from PubChem (CID 57160258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).