dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium

C30H42NO5+ — CID 101484036

IUPACdimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium
SMILESCC(C)(C)OC[C@H]1O[C@@H]([N+](C)(C)CCC=C2c3ccccc3CCc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H42NO5/c1-30(2,3)35-19-25-26(32)27(33)28(34)29(36-25)31(4,5)18-10-15-24-22-13-8-6-11-20(22)16-17-21-12-7-9-14-23(21)24/h6-9,11-15,25-29,32-34H,10,16-19H2,1-5H3/q+1/t25-,26-,27+,28-,29-/m1/s1
InChIKeyJBARQBFUEFWGBL-XYPQWYOHSA-N
MW496.67 g/mol
LogP3.31
Rot. Bonds6

About dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium

dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium (PubChem CID 101484036) has the molecular formula C30H42NO5+ and a molecular weight of 496.67 g/mol. Its IUPAC name is dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium.

Molecular Properties

Compound Namedimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium
PubChem CID101484036
Molecular FormulaC30H42NO5+
Molecular Weight496.67 g/mol
Exact Mass496.31
IUPAC Namedimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium
SMILESCC(C)(C)OC[C@H]1O[C@@H]([N+](C)(C)CCC=C2c3ccccc3CCc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H42NO5/c1-30(2,3)35-19-25-26(32)27(33)28(34)29(36-25)31(4,5)18-10-15-24-22-13-8-6-11-20(22)16-17-21-12-7-9-14-23(21)24/h6-9,11-15,25-29,32-34H,10,16-19H2,1-5H3/q+1/t25-,26-,27+,28-,29-/m1/s1
InChIKeyJBARQBFUEFWGBL-XYPQWYOHSA-N
XLogP3.31
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.67
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium?
The IUPAC name of dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium (CID 101484036) is dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium.
What is the SMILES notation for dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium?
The canonical SMILES for dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium is CC(C)(C)OC[C@H]1O[C@@H]([N+](C)(C)CCC=C2c3ccccc3CCc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium?
The InChIKey is JBARQBFUEFWGBL-XYPQWYOHSA-N. The full InChI is InChI=1S/C30H42NO5/c1-30(2,3)35-19-25-26(32)27(33)28(34)29(36-25)31(4,5)18-10-15-24-22-13-8-6-11-20(22)16-17-21-12-7-9-14-23(21)24/h6-9,11-15,25-29,32-34H,10,16-19H2,1-5H3/q+1/t25-,26-,27+,28-,29-/m1/s1.
What are the key properties of dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium?
dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium has a molecular weight of 496.67 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]azanium is sourced from PubChem (CID 101484036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).