3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium

C21H39N4O2+ — CID 11257455

IUPAC3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium
SMILESCCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCNCCCN)cc1
InChIInChI=1S/C21H38N4O2/c1-4-5-15-24-20-10-8-19(9-11-20)21(26)27-18-17-25(2,3)16-7-14-23-13-6-12-22/h8-11,23H,4-7,12-18,22H2,1-3H3/p+1
InChIKeyOTTSSUDDBLCSJS-UHFFFAOYSA-O
MW379.57 g/mol
LogP2.46
Rot. Bonds15

About 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium

3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium (PubChem CID 11257455) has the molecular formula C21H39N4O2+ and a molecular weight of 379.57 g/mol. Its IUPAC name is 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Name3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium
PubChem CID11257455
Molecular FormulaC21H39N4O2+
Molecular Weight379.57 g/mol
Exact Mass379.31
IUPAC Name3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium
SMILESCCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCNCCCN)cc1
InChIInChI=1S/C21H38N4O2/c1-4-5-15-24-20-10-8-19(9-11-20)21(26)27-18-17-25(2,3)16-7-14-23-13-6-12-22/h8-11,23H,4-7,12-18,22H2,1-3H3/p+1
InChIKeyOTTSSUDDBLCSJS-UHFFFAOYSA-O
XLogP2.46
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 4914
Padimate-O
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CID 2480
Tetracaine Hydrochloride
CID 8695
Ethyl 4-(dimethylamino)benzoate
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4-(Hexadecylamino)benzoic acid
CID 47263
Dimethocaine
CID 7177
Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium?
The IUPAC name of 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium (CID 11257455) is 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium.
What is the SMILES notation for 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium?
The canonical SMILES for 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium is CCCCNc1ccc(C(=O)OCC[N+](C)(C)CCCNCCCN)cc1.
What is the InChIKey of 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium?
The InChIKey is OTTSSUDDBLCSJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H38N4O2/c1-4-5-15-24-20-10-8-19(9-11-20)21(26)27-18-17-25(2,3)16-7-14-23-13-6-12-22/h8-11,23H,4-7,12-18,22H2,1-3H3/p+1.
What are the key properties of 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium?
3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium has a molecular weight of 379.57 g/mol, XLogP of 2.46, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)propyl-[2-[4-(butylamino)benzoyl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 11257455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).