N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide

C51H58N3O5SSi+ — CID 46220810

IUPACN-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide
SMILESCOc1ccc(C(OC[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CC[n+]2ccc(/C=C3\Sc4ccccc4N3C)c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H57N3O5SSi/c1-50(2,3)61(7,8)59-36-41(35-58-51(38-16-10-9-11-17-38,39-22-26-42(56-5)27-23-39)40-24-28-43(57-6)29-25-40)52-48(55)31-33-54-32-30-37(44-18-12-13-19-45(44)54)34-49-53(4)46-20-14-15-21-47(46)60-49/h9-30,32,34,41H,31,33,35-36H2,1-8H3/p+1/t41-/m0/s1
InChIKeyKOXMXDHCCWNDRN-RWYGWLOXSA-O
MW853.19 g/mol
LogP10.59
Rot. Bonds16

About N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide

N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide (PubChem CID 46220810) has the molecular formula C51H58N3O5SSi+ and a molecular weight of 853.19 g/mol. Its IUPAC name is N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide
PubChem CID46220810
Molecular FormulaC51H58N3O5SSi+
Molecular Weight853.19 g/mol
Exact Mass852.39
IUPAC NameN-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide
SMILESCOc1ccc(C(OC[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CC[n+]2ccc(/C=C3\Sc4ccccc4N3C)c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C51H57N3O5SSi/c1-50(2,3)61(7,8)59-36-41(35-58-51(38-16-10-9-11-17-38,39-22-26-42(56-5)27-23-39)40-24-28-43(57-6)29-25-40)52-48(55)31-33-54-32-30-37(44-18-12-13-19-45(44)54)34-49-53(4)46-20-14-15-21-47(46)60-49/h9-30,32,34,41H,31,33,35-36H2,1-8H3/p+1/t41-/m0/s1
InChIKeyKOXMXDHCCWNDRN-RWYGWLOXSA-O
XLogP10.59
TPSA73.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.19
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide?
The IUPAC name of N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide (CID 46220810) is N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide.
What is the SMILES notation for N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide?
The canonical SMILES for N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide is COc1ccc(C(OC[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)CC[n+]2ccc(/C=C3\Sc4ccccc4N3C)c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide?
The InChIKey is KOXMXDHCCWNDRN-RWYGWLOXSA-O. The full InChI is InChI=1S/C51H57N3O5SSi/c1-50(2,3)61(7,8)59-36-41(35-58-51(38-16-10-9-11-17-38,39-22-26-42(56-5)27-23-39)40-24-28-43(57-6)29-25-40)52-48(55)31-33-54-32-30-37(44-18-12-13-19-45(44)54)34-49-53(4)46-20-14-15-21-47(46)60-49/h9-30,32,34,41H,31,33,35-36H2,1-8H3/p+1/t41-/m0/s1.
What are the key properties of N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide?
N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide has a molecular weight of 853.19 g/mol, XLogP of 10.59, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propanamide is sourced from PubChem (CID 46220810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).