3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol

C30H63N3O9 — CID 18740664

IUPAC3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol
SMILESCOC(C)C(O)(CN1CCN(CC(O)(C(C)OC)C(C)OC)CCN(CC(O)(C(C)OC)C(C)OC)CC1)C(C)OC
InChIInChI=1S/C30H63N3O9/c1-22(37-7)28(34,23(2)38-8)19-31-13-15-32(20-29(35,24(3)39-9)25(4)40-10)17-18-33(16-14-31)21-30(36,26(5)41-11)27(6)42-12/h22-27,34-36H,13-21H2,1-12H3
InChIKeyHLADJUPUGLSCQJ-UHFFFAOYSA-N
MW609.85 g/mol
LogP0.31
Rot. Bonds18

About 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol

3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol (PubChem CID 18740664) has the molecular formula C30H63N3O9 and a molecular weight of 609.85 g/mol. Its IUPAC name is 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol.

Molecular Properties

Compound Name3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol
PubChem CID18740664
Molecular FormulaC30H63N3O9
Molecular Weight609.85 g/mol
Exact Mass609.46
IUPAC Name3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol
SMILESCOC(C)C(O)(CN1CCN(CC(O)(C(C)OC)C(C)OC)CCN(CC(O)(C(C)OC)C(C)OC)CC1)C(C)OC
InChIInChI=1S/C30H63N3O9/c1-22(37-7)28(34,23(2)38-8)19-31-13-15-32(20-29(35,24(3)39-9)25(4)40-10)17-18-33(16-14-31)21-30(36,26(5)41-11)27(6)42-12/h22-27,34-36H,13-21H2,1-12H3
InChIKeyHLADJUPUGLSCQJ-UHFFFAOYSA-N
XLogP0.31
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.85
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol?
The IUPAC name of 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol (CID 18740664) is 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol.
What is the SMILES notation for 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol?
The canonical SMILES for 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol is COC(C)C(O)(CN1CCN(CC(O)(C(C)OC)C(C)OC)CCN(CC(O)(C(C)OC)C(C)OC)CC1)C(C)OC.
What is the InChIKey of 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol?
The InChIKey is HLADJUPUGLSCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N3O9/c1-22(37-7)28(34,23(2)38-8)19-31-13-15-32(20-29(35,24(3)39-9)25(4)40-10)17-18-33(16-14-31)21-30(36,26(5)41-11)27(6)42-12/h22-27,34-36H,13-21H2,1-12H3.
What are the key properties of 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol?
3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol has a molecular weight of 609.85 g/mol, XLogP of 0.31, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,7-bis[2-hydroxy-3-methoxy-2-(1-methoxyethyl)butyl]-1,4,7-triazonan-1-yl]methyl]-2,4-dimethoxypentan-3-ol is sourced from PubChem (CID 18740664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).