3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid

C30H33N2O2Si+ — CID 170936974

IUPAC3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCCC4)ccc21)=[N+](C)CC3
InChIInChI=1S/C30H32N2O2Si/c1-19-15-21(30(33)34)7-9-23(19)29-24-10-8-22(32-12-5-6-13-32)17-27(24)35(3,4)28-18-26-20(16-25(28)29)11-14-31(26)2/h7-10,15-18H,5-6,11-14H2,1-4H3/p+1
InChIKeyDPNDOPTZMVCAJK-UHFFFAOYSA-O
MW481.69 g/mol
LogP2.35
Rot. Bonds3

About 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid

3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid (PubChem CID 170936974) has the molecular formula C30H33N2O2Si+ and a molecular weight of 481.69 g/mol. Its IUPAC name is 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid
PubChem CID170936974
Molecular FormulaC30H33N2O2Si+
Molecular Weight481.69 g/mol
Exact Mass481.23
IUPAC Name3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid
SMILESCc1cc(C(=O)O)ccc1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCCC4)ccc21)=[N+](C)CC3
InChIInChI=1S/C30H32N2O2Si/c1-19-15-21(30(33)34)7-9-23(19)29-24-10-8-22(32-12-5-6-13-32)17-27(24)35(3,4)28-18-26-20(16-25(28)29)11-14-31(26)2/h7-10,15-18H,5-6,11-14H2,1-4H3/p+1
InChIKeyDPNDOPTZMVCAJK-UHFFFAOYSA-O
XLogP2.35
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid?
The IUPAC name of 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid (CID 170936974) is 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid.
What is the SMILES notation for 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid?
The canonical SMILES for 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid is Cc1cc(C(=O)O)ccc1C1=c2cc3c(cc2[Si](C)(C)c2cc(N4CCCC4)ccc21)=[N+](C)CC3.
What is the InChIKey of 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid?
The InChIKey is DPNDOPTZMVCAJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O2Si/c1-19-15-21(30(33)34)7-9-23(19)29-24-10-8-22(32-12-5-6-13-32)17-27(24)35(3,4)28-18-26-20(16-25(28)29)11-14-31(26)2/h7-10,15-18H,5-6,11-14H2,1-4H3/p+1.
What are the key properties of 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid?
3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid has a molecular weight of 481.69 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,10,10-trimethyl-8-pyrrolidin-1-yl-2,3-dihydro-[1]benzosilino[3,2-f]indol-1-ium-5-yl)benzoic acid is sourced from PubChem (CID 170936974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).