bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium

C16H34N2O3+2 — CID 18389915

IUPACbis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H]([NH+](CCO)CCO)[C@@H]2[NH2+]CCO
InChIInChI=1S/C16H32N2O3/c1-15(2)12-4-5-16(15,3)14(13(12)17-6-9-19)18(7-10-20)8-11-21/h12-14,17,19-21H,4-11H2,1-3H3/p+2/t12-,13+,14+,16-/m0/s1
InChIKeyZYCSCYZDDHQTMB-NHIYQJMISA-P
MW302.46 g/mol
LogP-2.40
Rot. Bonds8

About bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium

bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium (PubChem CID 18389915) has the molecular formula C16H34N2O3+2 and a molecular weight of 302.46 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
PubChem CID18389915
Molecular FormulaC16H34N2O3+2
Molecular Weight302.46 g/mol
Exact Mass302.26
IUPAC Namebis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H]([NH+](CCO)CCO)[C@@H]2[NH2+]CCO
InChIInChI=1S/C16H32N2O3/c1-15(2)12-4-5-16(15,3)14(13(12)17-6-9-19)18(7-10-20)8-11-21/h12-14,17,19-21H,4-11H2,1-3H3/p+2/t12-,13+,14+,16-/m0/s1
InChIKeyZYCSCYZDDHQTMB-NHIYQJMISA-P
XLogP-2.40
TPSA81.74 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 5-2.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium with MolForge

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Related Compounds

2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
CID 11868352
2-[[3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-(2-hydroxyethyl)amino]ethanol
CID 2750639
(1R,2R,3S,4R)-3-(2-hydroxyethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124768497
(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
(1R,2R,3S,4R)-3-(hydroxyamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124910474
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820197
2-[[(1R,2R,3S,4S)-3-[bis(2-hydroxyethyl)amino]-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethanol
CID 11868345
(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 15349595
3-(dimethylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 547533
(1S,2S,3R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diamine
CID 18389887
[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The IUPAC name of bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium (CID 18389915) is bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The canonical SMILES for bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium is CC1(C)[C@H]2CC[C@@]1(C)[C@H]([NH+](CCO)CCO)[C@@H]2[NH2+]CCO.
What is the InChIKey of bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
The InChIKey is ZYCSCYZDDHQTMB-NHIYQJMISA-P. The full InChI is InChI=1S/C16H32N2O3/c1-15(2)12-4-5-16(15,3)14(13(12)17-6-9-19)18(7-10-20)8-11-21/h12-14,17,19-21H,4-11H2,1-3H3/p+2/t12-,13+,14+,16-/m0/s1.
What are the key properties of bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium?
bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium has a molecular weight of 302.46 g/mol, XLogP of -2.40, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[(1R,2S,3R,4R)-3-(2-hydroxyethylazaniumyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium is sourced from PubChem (CID 18389915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).