bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane

C67H101N7O20 — CID 161008331

IUPACbis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane
SMILESCCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.CCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.C[N+](=O)[O-]
InChIInChI=1S/2C33H49N3O9.CH3NO2/c2*1-11-19(3)26-32(41)44-22(6)28(37)34(8)21(5)31(40)43-23(7)29(38)35(9)27(20(4)12-2)33(42)45-25(30(39)36(26)10)18-24-16-14-13-15-17-24;1-2(3)4/h2*13-17,19-23,25-27H,11-12,18H2,1-10H3;1H3/t2*19?,20?,21-,22+,23+,25+,26-,27-;/m00./s1
InChIKeyTWULIECKHYVQJB-UULXYDJQSA-N
MW1324.57 g/mol
LogP5.11
Rot. Bonds12

About bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane

bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane (PubChem CID 161008331) has the molecular formula C67H101N7O20 and a molecular weight of 1324.57 g/mol. Its IUPAC name is bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane.

Molecular Properties

Compound Namebis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane
PubChem CID161008331
Molecular FormulaC67H101N7O20
Molecular Weight1324.57 g/mol
Exact Mass1323.71
IUPAC Namebis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane
SMILESCCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.CCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.C[N+](=O)[O-]
InChIInChI=1S/2C33H49N3O9.CH3NO2/c2*1-11-19(3)26-32(41)44-22(6)28(37)34(8)21(5)31(40)43-23(7)29(38)35(9)27(20(4)12-2)33(42)45-25(30(39)36(26)10)18-24-16-14-13-15-17-24;1-2(3)4/h2*13-17,19-23,25-27H,11-12,18H2,1-10H3;1H3/t2*19?,20?,21-,22+,23+,25+,26-,27-;/m00./s1
InChIKeyTWULIECKHYVQJB-UULXYDJQSA-N
XLogP5.11
TPSA322.80 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane?
The IUPAC name of bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane (CID 161008331) is bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane.
What is the SMILES notation for bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane?
The canonical SMILES for bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane is CCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.CCC(C)[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.C[N+](=O)[O-].
What is the InChIKey of bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane?
The InChIKey is TWULIECKHYVQJB-UULXYDJQSA-N. The full InChI is InChI=1S/2C33H49N3O9.CH3NO2/c2*1-11-19(3)26-32(41)44-22(6)28(37)34(8)21(5)31(40)43-23(7)29(38)35(9)27(20(4)12-2)33(42)45-25(30(39)36(26)10)18-24-16-14-13-15-17-24;1-2(3)4/h2*13-17,19-23,25-27H,11-12,18H2,1-10H3;1H3/t2*19?,20?,21-,22+,23+,25+,26-,27-;/m00./s1.
What are the key properties of bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane?
bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane has a molecular weight of 1324.57 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S,6R,9S,12R,15S,18R)-6-benzyl-3,9-di(butan-2-yl)-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone);nitromethane is sourced from PubChem (CID 161008331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).