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

C37H46N3O6Si+ — CID 86267672

IUPAC4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide
SMILESCc1cc(C(=O)NC[C@H]2O[C@H](O)[C@H](O)[C@@H](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)38-21-29-33(41)34(42)35(43)37(45)46-29)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+/m1/s1
InChIKeyKBGJNFWCGJPUBV-LOAQRNOSSA-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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide (PubChem CID 86267672) 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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide
PubChem CID86267672
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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide
SMILESCc1cc(C(=O)NC[C@H]2O[C@H](O)[C@H](O)[C@@H](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)38-21-29-33(41)34(42)35(43)37(45)46-29)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+/m1/s1
InChIKeyKBGJNFWCGJPUBV-LOAQRNOSSA-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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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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide (CID 86267672) 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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide is Cc1cc(C(=O)NC[C@H]2O[C@H](O)[C@H](O)[C@@H](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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide?
The InChIKey is KBGJNFWCGJPUBV-LOAQRNOSSA-O. The full InChI is InChI=1S/C37H45N3O6Si/c1-22-18-23(36(44)38-21-29-33(41)34(42)35(43)37(45)46-29)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+/m1/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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]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,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide is sourced from PubChem (CID 86267672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).