CID 58664441

C25H32N2O3S+ — CID 58664441

IUPAC—
SMILESCC1CCC(C(=O)N(CC2CC[NH+]CC2)c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C25H32N2O3S/c1-17-7-9-20(10-8-17)24(28)27(16-18-11-13-26-14-12-18)21-15-22(31-23(21)25(29)30)19-5-3-2-4-6-19/h2-6,15,17-18,20,26H,7-14,16H2,1H3,(H,29,30)/q+1
InChIKeyQQBGZHSLVLGTBE-UHFFFAOYSA-N
MW440.61 g/mol
LogP4.03
Rot. Bonds6

About CID 58664441

CID 58664441 (PubChem CID 58664441) has the molecular formula C25H32N2O3S+ and a molecular weight of 440.61 g/mol.

Molecular Properties

Compound NameCID 58664441
PubChem CID58664441
Molecular FormulaC25H32N2O3S+
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name—
SMILESCC1CCC(C(=O)N(CC2CC[NH+]CC2)c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C25H32N2O3S/c1-17-7-9-20(10-8-17)24(28)27(16-18-11-13-26-14-12-18)21-15-22(31-23(21)25(29)30)19-5-3-2-4-6-19/h2-6,15,17-18,20,26H,7-14,16H2,1H3,(H,29,30)/q+1
InChIKeyQQBGZHSLVLGTBE-UHFFFAOYSA-N
XLogP4.03
TPSA73.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 58664441?
The IUPAC name of CID 58664441 (CID 58664441) is not available.
What is the SMILES notation for CID 58664441?
The canonical SMILES for CID 58664441 is CC1CCC(C(=O)N(CC2CC[NH+]CC2)c2cc(-c3ccccc3)sc2C(=O)O)CC1.
What is the InChIKey of CID 58664441?
The InChIKey is QQBGZHSLVLGTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-17-7-9-20(10-8-17)24(28)27(16-18-11-13-26-14-12-18)21-15-22(31-23(21)25(29)30)19-5-3-2-4-6-19/h2-6,15,17-18,20,26H,7-14,16H2,1H3,(H,29,30)/q+1.
What are the key properties of CID 58664441?
CID 58664441 has a molecular weight of 440.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58664441 is sourced from PubChem (CID 58664441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).