4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol

C14H30N3O+ — CID 86573473

IUPAC4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol
SMILESC[C@@H]1CCCCCC[C@H](CCCCO)/[NH+]=C(/N)N1
InChIInChI=1S/C14H29N3O/c1-12-8-4-2-3-5-9-13(10-6-7-11-18)17-14(15)16-12/h12-13,18H,2-11H2,1H3,(H3,15,16,17)/p+1/t12-,13-/m1/s1
InChIKeyGTYWVZYJKSTLND-CHWSQXEVSA-O
MW256.41 g/mol
LogP0.25
Rot. Bonds4

About 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol

4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol (PubChem CID 86573473) has the molecular formula C14H30N3O+ and a molecular weight of 256.41 g/mol. Its IUPAC name is 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol
PubChem CID86573473
Molecular FormulaC14H30N3O+
Molecular Weight256.41 g/mol
Exact Mass256.24
IUPAC Name4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol
SMILESC[C@@H]1CCCCCC[C@H](CCCCO)/[NH+]=C(/N)N1
InChIInChI=1S/C14H29N3O/c1-12-8-4-2-3-5-9-13(10-6-7-11-18)17-14(15)16-12/h12-13,18H,2-11H2,1H3,(H3,15,16,17)/p+1/t12-,13-/m1/s1
InChIKeyGTYWVZYJKSTLND-CHWSQXEVSA-O
XLogP0.25
TPSA72.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol?
The IUPAC name of 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol (CID 86573473) is 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol.
What is the SMILES notation for 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol?
The canonical SMILES for 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol is C[C@@H]1CCCCCC[C@H](CCCCO)/[NH+]=C(/N)N1.
What is the InChIKey of 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol?
The InChIKey is GTYWVZYJKSTLND-CHWSQXEVSA-O. The full InChI is InChI=1S/C14H29N3O/c1-12-8-4-2-3-5-9-13(10-6-7-11-18)17-14(15)16-12/h12-13,18H,2-11H2,1H3,(H3,15,16,17)/p+1/t12-,13-/m1/s1.
What are the key properties of 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol?
4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol has a molecular weight of 256.41 g/mol, XLogP of 0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,11R)-2-amino-11-methyl-1-aza-3-azoniacycloundec-2-en-4-yl]butan-1-ol is sourced from PubChem (CID 86573473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).