2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium

C25H39N2O4+ — CID 90828852

IUPAC2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium
SMILESCC(C)C=C1C2C=CC1c1c2c(O)n(CC[N+](C)(C)CCCC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C25H38N2O4/c1-16(2)15-19-17-10-11-18(19)22-21(17)23(29)26(24(22)30)12-14-27(6,7)13-8-9-20(28)31-25(3,4)5/h10-11,15-18H,8-9,12-14H2,1-7H3,(H-,29,30)/p+1
InChIKeyNEDKSKSULBBSMN-UHFFFAOYSA-O
MW431.60 g/mol
LogP4.43
Rot. Bonds8

About 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium

2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium (PubChem CID 90828852) has the molecular formula C25H39N2O4+ and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium.

Molecular Properties

Compound Name2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium
PubChem CID90828852
Molecular FormulaC25H39N2O4+
Molecular Weight431.60 g/mol
Exact Mass431.29
IUPAC Name2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium
SMILESCC(C)C=C1C2C=CC1c1c2c(O)n(CC[N+](C)(C)CCCC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C25H38N2O4/c1-16(2)15-19-17-10-11-18(19)22-21(17)23(29)26(24(22)30)12-14-27(6,7)13-8-9-20(28)31-25(3,4)5/h10-11,15-18H,8-9,12-14H2,1-7H3,(H-,29,30)/p+1
InChIKeyNEDKSKSULBBSMN-UHFFFAOYSA-O
XLogP4.43
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
4-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53652004
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53751710
4-[1-(2-Hydroxyethoxy)-5-methylhex-5-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53765582
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53786577
4-Hepta-1,6-dien-4-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53835179
4-[5-(2-Hydroxyethoxy)-2-methylpent-1-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53863265
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)ethyl-trimethylazanium
CID 53880898
4-(4-Methylpent-4-en-2-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53886569

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium?
The IUPAC name of 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium (CID 90828852) is 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium.
What is the SMILES notation for 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium?
The canonical SMILES for 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium is CC(C)C=C1C2C=CC1c1c2c(O)n(CC[N+](C)(C)CCCC(=O)OC(C)(C)C)c1O.
What is the InChIKey of 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium?
The InChIKey is NEDKSKSULBBSMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H38N2O4/c1-16(2)15-19-17-10-11-18(19)22-21(17)23(29)26(24(22)30)12-14-27(6,7)13-8-9-20(28)31-25(3,4)5/h10-11,15-18H,8-9,12-14H2,1-7H3,(H-,29,30)/p+1.
What are the key properties of 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium?
2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium has a molecular weight of 431.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dihydroxy-10-(2-methylpropylidene)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl-dimethyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]azanium is sourced from PubChem (CID 90828852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).