N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide

C35H56N7O6Si2+ — CID 164710665

IUPACN-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide
SMILESCC(C)[Si]1(C(C)C)OC[C@]23CN(CCCN(C)C)O[C@@H](C2O[Si](C(C)C)(C(C)C)O1)[C@H]([n+]1cnc(NC(=O)c2ccccc2)c2[nH]cnc21)O3
InChIInChI=1S/C35H55N7O6Si2/c1-23(2)49(24(3)4)44-20-35-19-41(18-14-17-40(9)10)46-29(30(35)47-50(48-49,25(5)6)26(7)8)34(45-35)42-22-38-31(28-32(42)37-21-36-28)39-33(43)27-15-12-11-13-16-27/h11-13,15-16,21-26,29-30,34H,14,17-20H2,1-10H3,(H,36,37,39,43)/p+1/t29-,30?,34+,35+/m0/s1
InChIKeyLYXVDDLJHXAKQM-IGZXORGESA-O
MW727.05 g/mol
LogP5.29
Rot. Bonds11

About N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide

N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide (PubChem CID 164710665) has the molecular formula C35H56N7O6Si2+ and a molecular weight of 727.05 g/mol. Its IUPAC name is N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide
PubChem CID164710665
Molecular FormulaC35H56N7O6Si2+
Molecular Weight727.05 g/mol
Exact Mass726.38
IUPAC NameN-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide
SMILESCC(C)[Si]1(C(C)C)OC[C@]23CN(CCCN(C)C)O[C@@H](C2O[Si](C(C)C)(C(C)C)O1)[C@H]([n+]1cnc(NC(=O)c2ccccc2)c2[nH]cnc21)O3
InChIInChI=1S/C35H55N7O6Si2/c1-23(2)49(24(3)4)44-20-35-19-41(18-14-17-40(9)10)46-29(30(35)47-50(48-49,25(5)6)26(7)8)34(45-35)42-22-38-31(28-32(42)37-21-36-28)39-33(43)27-15-12-11-13-16-27/h11-13,15-16,21-26,29-30,34H,14,17-20H2,1-10H3,(H,36,37,39,43)/p+1/t29-,30?,34+,35+/m0/s1
InChIKeyLYXVDDLJHXAKQM-IGZXORGESA-O
XLogP5.29
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.05
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide?
The IUPAC name of N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide (CID 164710665) is N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide.
What is the SMILES notation for N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide?
The canonical SMILES for N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide is CC(C)[Si]1(C(C)C)OC[C@]23CN(CCCN(C)C)O[C@@H](C2O[Si](C(C)C)(C(C)C)O1)[C@H]([n+]1cnc(NC(=O)c2ccccc2)c2[nH]cnc21)O3.
What is the InChIKey of N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide?
The InChIKey is LYXVDDLJHXAKQM-IGZXORGESA-O. The full InChI is InChI=1S/C35H55N7O6Si2/c1-23(2)49(24(3)4)44-20-35-19-41(18-14-17-40(9)10)46-29(30(35)47-50(48-49,25(5)6)26(7)8)34(45-35)42-22-38-31(28-32(42)37-21-36-28)39-33(43)27-15-12-11-13-16-27/h11-13,15-16,21-26,29-30,34H,14,17-20H2,1-10H3,(H,36,37,39,43)/p+1/t29-,30?,34+,35+/m0/s1.
What are the key properties of N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide?
N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide has a molecular weight of 727.05 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,9S,14R)-11-[3-(dimethylamino)propyl]-4,4,6,6-tetra(propan-2-yl)-3,5,7,10,13-pentaoxa-11-aza-4,6-disilatricyclo[7.3.2.01,8]tetradecan-14-yl]-7H-purin-3-ium-6-yl]benzamide is sourced from PubChem (CID 164710665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).