1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol

C20H37N3O2 — CID 167191006

IUPAC1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol
SMILESCC1=CC=CCC1CN1CCN(CC(C)O)CCN(CC(C)O)CC1
InChIInChI=1S/C20H37N3O2/c1-17-6-4-5-7-20(17)16-23-12-10-21(14-18(2)24)8-9-22(11-13-23)15-19(3)25/h4-6,18-20,24-25H,7-16H2,1-3H3
InChIKeyZMVBFTKMDMBFLG-UHFFFAOYSA-N
MW351.54 g/mol
LogP1.19
Rot. Bonds6

About 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol

1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol (PubChem CID 167191006) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol
PubChem CID167191006
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol
SMILESCC1=CC=CCC1CN1CCN(CC(C)O)CCN(CC(C)O)CC1
InChIInChI=1S/C20H37N3O2/c1-17-6-4-5-7-20(17)16-23-12-10-21(14-18(2)24)8-9-22(11-13-23)15-19(3)25/h4-6,18-20,24-25H,7-16H2,1-3H3
InChIKeyZMVBFTKMDMBFLG-UHFFFAOYSA-N
XLogP1.19
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol (CID 167191006) is 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol is CC1=CC=CCC1CN1CCN(CC(C)O)CCN(CC(C)O)CC1.
What is the InChIKey of 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol?
The InChIKey is ZMVBFTKMDMBFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-17-6-4-5-7-20(17)16-23-12-10-21(14-18(2)24)8-9-22(11-13-23)15-19(3)25/h4-6,18-20,24-25H,7-16H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol?
1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol has a molecular weight of 351.54 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol is sourced from PubChem (CID 167191006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).