4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

C37H46N3O6Si+ — CID 90446133

IUPAC4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESCc1cc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O)ccc1C1=C2C=CC(=[N+]3CCCC3)C=C2[Si](C)(C)c2cc(N3CCCC3)ccc21
InChIInChI=1S/C37H45N3O6Si/c1-22-18-23(36(44)38-33-35(43)34(42)29(21-41)46-37(33)45)8-11-26(22)32-27-12-9-24(39-14-4-5-15-39)19-30(27)47(2,3)31-20-25(10-13-28(31)32)40-16-6-7-17-40/h8-13,18-20,29,33-35,37,41-43,45H,4-7,14-17,21H2,1-3H3/p+1/t29?,33-,34+,35?,37+/m0/s1
InChIKeyOUKQPBGZOVDTON-MDNBSURTSA-O
MW656.88 g/mol
LogP2.14
Rot. Bonds5

About 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (PubChem CID 90446133) has the molecular formula C37H46N3O6Si+ and a molecular weight of 656.88 g/mol. Its IUPAC name is 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.

Molecular Properties

Compound Name4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
PubChem CID90446133
Molecular FormulaC37H46N3O6Si+
Molecular Weight656.88 g/mol
Exact Mass656.32
IUPAC Name4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESCc1cc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O)ccc1C1=C2C=CC(=[N+]3CCCC3)C=C2[Si](C)(C)c2cc(N3CCCC3)ccc21
InChIInChI=1S/C37H45N3O6Si/c1-22-18-23(36(44)38-33-35(43)34(42)29(21-41)46-37(33)45)8-11-26(22)32-27-12-9-24(39-14-4-5-15-39)19-30(27)47(2,3)31-20-25(10-13-28(31)32)40-16-6-7-17-40/h8-13,18-20,29,33-35,37,41-43,45H,4-7,14-17,21H2,1-3H3/p+1/t29?,33-,34+,35?,37+/m0/s1
InChIKeyOUKQPBGZOVDTON-MDNBSURTSA-O
XLogP2.14
TPSA125.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.88
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264
2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate
CID 162450172
4-iodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide;4-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 161428676
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(isocyanomethyl)benzoate
CID 162450191
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoate
CID 172837112
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-7-(3,3-difluoroazetidin-1-yl)-5-ethenyl-5-methylbenzo[b][1]benzosilin-10-yl]terephthalic acid
CID 169322722
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
3-bromo-N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533973
3-bromo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
CID 162533961
1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine
CID 175876329
3-(4-hydroxy-3-methylphenyl)-N-[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
CID 123278448
2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid
CID 164708326

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The IUPAC name of 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (CID 90446133) is 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.
What is the SMILES notation for 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The canonical SMILES for 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is Cc1cc(C(=O)N[C@H]2C(O)[C@H](O)C(CO)O[C@H]2O)ccc1C1=C2C=CC(=[N+]3CCCC3)C=C2[Si](C)(C)c2cc(N3CCCC3)ccc21.
What is the InChIKey of 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The InChIKey is OUKQPBGZOVDTON-MDNBSURTSA-O. The full InChI is InChI=1S/C37H45N3O6Si/c1-22-18-23(36(44)38-33-35(43)34(42)29(21-41)46-37(33)45)8-11-26(22)32-27-12-9-24(39-14-4-5-15-39)19-30(27)47(2,3)31-20-25(10-13-28(31)32)40-16-6-7-17-40/h8-13,18-20,29,33-35,37,41-43,45H,4-7,14-17,21H2,1-3H3/p+1/t29?,33-,34+,35?,37+/m0/s1.
What are the key properties of 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide has a molecular weight of 656.88 g/mol, XLogP of 2.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is sourced from PubChem (CID 90446133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).