10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate

C21H29NO5S — CID 89429105

IUPAC10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCNC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C21H29NO5S/c1-28(25,26)27-15-11-7-5-3-2-4-6-10-14-22-19-16-20(23)17-12-8-9-13-18(17)21(19)24/h8-9,12-13,16,22H,2-7,10-11,14-15H2,1H3
InChIKeyPECXPMLSSLSIEA-UHFFFAOYSA-N
MW407.53 g/mol
LogP3.64
Rot. Bonds13

About 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate

10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate (PubChem CID 89429105) has the molecular formula C21H29NO5S and a molecular weight of 407.53 g/mol. Its IUPAC name is 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate.

Molecular Properties

Compound Name10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate
PubChem CID89429105
Molecular FormulaC21H29NO5S
Molecular Weight407.53 g/mol
Exact Mass407.18
IUPAC Name10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCCCNC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C21H29NO5S/c1-28(25,26)27-15-11-7-5-3-2-4-6-10-14-22-19-16-20(23)17-12-8-9-13-18(17)21(19)24/h8-9,12-13,16,22H,2-7,10-11,14-15H2,1H3
InChIKeyPECXPMLSSLSIEA-UHFFFAOYSA-N
XLogP3.64
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate?
The IUPAC name of 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate (CID 89429105) is 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate.
What is the SMILES notation for 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate?
The canonical SMILES for 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate is CS(=O)(=O)OCCCCCCCCCCNC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate?
The InChIKey is PECXPMLSSLSIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5S/c1-28(25,26)27-15-11-7-5-3-2-4-6-10-14-22-19-16-20(23)17-12-8-9-13-18(17)21(19)24/h8-9,12-13,16,22H,2-7,10-11,14-15H2,1H3.
What are the key properties of 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate?
10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate has a molecular weight of 407.53 g/mol, XLogP of 3.64, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1,4-dioxonaphthalen-2-yl)amino]decyl methanesulfonate is sourced from PubChem (CID 89429105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).