N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine

C35H56N2O3Si — CID 135773452

IUPACN-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine
SMILESCC[C@@H](CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)/C(C)=N/N(C)C)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H56N2O3Si/c1-12-29(23-24-32-27(3)33(40-35(8,9)39-32)26(2)28(4)36-37(10)11)25-38-41(34(5,6)7,30-19-15-13-16-20-30)31-21-17-14-18-22-31/h13-22,26-27,29,32-33H,12,23-25H2,1-11H3/b36-28+/t26-,27+,29-,32-,33-/m0/s1
InChIKeyCOEBAROTHGLXMG-REDJFZCBSA-N
MW580.93 g/mol
LogP7.10
Rot. Bonds12

About N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine

N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine (PubChem CID 135773452) has the molecular formula C35H56N2O3Si and a molecular weight of 580.93 g/mol. Its IUPAC name is N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine
PubChem CID135773452
Molecular FormulaC35H56N2O3Si
Molecular Weight580.93 g/mol
Exact Mass580.41
IUPAC NameN-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine
SMILESCC[C@@H](CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)/C(C)=N/N(C)C)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H56N2O3Si/c1-12-29(23-24-32-27(3)33(40-35(8,9)39-32)26(2)28(4)36-37(10)11)25-38-41(34(5,6)7,30-19-15-13-16-20-30)31-21-17-14-18-22-31/h13-22,26-27,29,32-33H,12,23-25H2,1-11H3/b36-28+/t26-,27+,29-,32-,33-/m0/s1
InChIKeyCOEBAROTHGLXMG-REDJFZCBSA-N
XLogP7.10
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.93
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine with MolForge

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Related Compounds

N-[(E)-[(2S,6S,7S,9R)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(4S,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-6-methyl-9-phenylmethoxydecan-3-ylidene]amino]-N-methylmethanamine
CID 11803884
(3R)-3-[(4R,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 135017592
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 18647944
tert-butyl-[(2S,4S)-2-ethyl-4-[(4S,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]pentoxy]-diphenylsilane
CID 10886719
(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5S)-5-[(1S)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 23242980
CID 101042348
CID 101042348
[(4R,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methanol
CID 102393035
tert-butyl-[[(4R,5S,6R)-6-[(1S)-1-(1,3-dithian-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methoxy]-diphenylsilane
CID 11421408
tert-butyl-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1,3-dioxolan-2-yl)butoxy]-diphenylsilane
CID 10439261
(R)-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-ethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 122366240
(1S)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxybutan-2-one
CID 59047996
tert-butyl-[(3R,6R)-6-[(5S)-2,2-dimethyl-5-propyl-1,3-dioxolan-4-yl]-3-methylheptan-2-yl]oxy-diphenylsilane
CID 58304583

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine (CID 135773452) is N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine is CC[C@@H](CC[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)/C(C)=N/N(C)C)[C@@H]1C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine?
The InChIKey is COEBAROTHGLXMG-REDJFZCBSA-N. The full InChI is InChI=1S/C35H56N2O3Si/c1-12-29(23-24-32-27(3)33(40-35(8,9)39-32)26(2)28(4)36-37(10)11)25-38-41(34(5,6)7,30-19-15-13-16-20-30)31-21-17-14-18-22-31/h13-22,26-27,29,32-33H,12,23-25H2,1-11H3/b36-28+/t26-,27+,29-,32-,33-/m0/s1.
What are the key properties of N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine?
N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine has a molecular weight of 580.93 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3S)-3-[(4S,5R,6S)-6-[(3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-ylidene]amino]-N-methylmethanamine is sourced from PubChem (CID 135773452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).