4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide

C35H75BrN4O2 — CID 173018866

IUPAC4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide
SMILESCCCCCCCCCCC(C)OCCC1CN(CCCN)CC[N+]1(N)CCOC(C)CCCCCCCCCC.[Br-]
InChIInChI=1S/C35H75N4O2.BrH/c1-5-7-9-11-13-15-17-19-22-33(3)40-30-24-35-32-38(26-21-25-36)27-28-39(35,37)29-31-41-34(4)23-20-18-16-14-12-10-8-6-2;/h33-35H,5-32,36-37H2,1-4H3;1H/q+1;/p-1
InChIKeyCZVBOBNCTSFCCT-UHFFFAOYSA-M
MW663.91 g/mol
LogP4.98
Rot. Bonds29

About 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide

4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide (PubChem CID 173018866) has the molecular formula C35H75BrN4O2 and a molecular weight of 663.91 g/mol. Its IUPAC name is 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide.

Molecular Properties

Compound Name4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide
PubChem CID173018866
Molecular FormulaC35H75BrN4O2
Molecular Weight663.91 g/mol
Exact Mass662.51
IUPAC Name4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide
SMILESCCCCCCCCCCC(C)OCCC1CN(CCCN)CC[N+]1(N)CCOC(C)CCCCCCCCCC.[Br-]
InChIInChI=1S/C35H75N4O2.BrH/c1-5-7-9-11-13-15-17-19-22-33(3)40-30-24-35-32-38(26-21-25-36)27-28-39(35,37)29-31-41-34(4)23-20-18-16-14-12-10-8-6-2;/h33-35H,5-32,36-37H2,1-4H3;1H/q+1;/p-1
InChIKeyCZVBOBNCTSFCCT-UHFFFAOYSA-M
XLogP4.98
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.91
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide?
The IUPAC name of 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide (CID 173018866) is 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide.
What is the SMILES notation for 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide?
The canonical SMILES for 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide is CCCCCCCCCCC(C)OCCC1CN(CCCN)CC[N+]1(N)CCOC(C)CCCCCCCCCC.[Br-].
What is the InChIKey of 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide?
The InChIKey is CZVBOBNCTSFCCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H75N4O2.BrH/c1-5-7-9-11-13-15-17-19-22-33(3)40-30-24-35-32-38(26-21-25-36)27-28-39(35,37)29-31-41-34(4)23-20-18-16-14-12-10-8-6-2;/h33-35H,5-32,36-37H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide?
4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide has a molecular weight of 663.91 g/mol, XLogP of 4.98, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-1,2-bis(2-dodecan-2-yloxyethyl)piperazin-1-ium-1-amine bromide is sourced from PubChem (CID 173018866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).