CID 58600643

C33H41F2N2O5+ — CID 58600643

IUPAC—
SMILESCc1ccccc1C[n+]1cc2c([nH]1)C=C1[C@@H](F)C[C@H]3[C@@H]4C[C@H](C)[C@@]5(OCOC56COCO6)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)C2
InChIInChI=1S/C33H40F2N2O5/c1-19-7-5-6-8-21(19)14-37-15-22-12-29(3)25(11-27(22)36-37)26(34)10-24-23-9-20(2)33(30(23,4)13-28(38)32(24,29)35)31(41-18-42-33)16-39-17-40-31/h5-8,11,15,20,23-24,26,28,38H,9-10,12-14,16-18H2,1-4H3/p+1/t20-,23-,24-,26-,28-,29-,30-,31?,32-,33+/m0/s1
InChIKeySXPDWRYCCBLECM-FHNGJLEXSA-O
MW583.70 g/mol
LogP4.54
Rot. Bonds2

About CID 58600643

CID 58600643 (PubChem CID 58600643) has the molecular formula C33H41F2N2O5+ and a molecular weight of 583.70 g/mol.

Molecular Properties

Compound NameCID 58600643
PubChem CID58600643
Molecular FormulaC33H41F2N2O5+
Molecular Weight583.70 g/mol
Exact Mass583.30
IUPAC Name—
SMILESCc1ccccc1C[n+]1cc2c([nH]1)C=C1[C@@H](F)C[C@H]3[C@@H]4C[C@H](C)[C@@]5(OCOC56COCO6)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)C2
InChIInChI=1S/C33H40F2N2O5/c1-19-7-5-6-8-21(19)14-37-15-22-12-29(3)25(11-27(22)36-37)26(34)10-24-23-9-20(2)33(30(23,4)13-28(38)32(24,29)35)31(41-18-42-33)16-39-17-40-31/h5-8,11,15,20,23-24,26,28,38H,9-10,12-14,16-18H2,1-4H3/p+1/t20-,23-,24-,26-,28-,29-,30-,31?,32-,33+/m0/s1
InChIKeySXPDWRYCCBLECM-FHNGJLEXSA-O
XLogP4.54
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58600643?
The IUPAC name of CID 58600643 (CID 58600643) is not available.
What is the SMILES notation for CID 58600643?
The canonical SMILES for CID 58600643 is Cc1ccccc1C[n+]1cc2c([nH]1)C=C1[C@@H](F)C[C@H]3[C@@H]4C[C@H](C)[C@@]5(OCOC56COCO6)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]1(C)C2.
What is the InChIKey of CID 58600643?
The InChIKey is SXPDWRYCCBLECM-FHNGJLEXSA-O. The full InChI is InChI=1S/C33H40F2N2O5/c1-19-7-5-6-8-21(19)14-37-15-22-12-29(3)25(11-27(22)36-37)26(34)10-24-23-9-20(2)33(30(23,4)13-28(38)32(24,29)35)31(41-18-42-33)16-39-17-40-31/h5-8,11,15,20,23-24,26,28,38H,9-10,12-14,16-18H2,1-4H3/p+1/t20-,23-,24-,26-,28-,29-,30-,31?,32-,33+/m0/s1.
What are the key properties of CID 58600643?
CID 58600643 has a molecular weight of 583.70 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58600643 is sourced from PubChem (CID 58600643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).