2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate

C39H76IN2O4+ — CID 54349988

IUPAC2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN1CC[N+](CCC)(CCOC(=O)CCCCCCCCCCCCC)C(I)C1
InChIInChI=1S/C39H76IN2O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-38(43)45-34-30-41-29-32-42(31-6-3,37(40)36-41)33-35-46-39(44)28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-36H2,1-3H3/q+1
InChIKeyVCSAFOYONRUOCI-UHFFFAOYSA-N
MW763.95 g/mol
LogP10.78
Rot. Bonds32

About 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate

2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate (PubChem CID 54349988) has the molecular formula C39H76IN2O4+ and a molecular weight of 763.95 g/mol. Its IUPAC name is 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate.

Molecular Properties

Compound Name2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate
PubChem CID54349988
Molecular FormulaC39H76IN2O4+
Molecular Weight763.95 g/mol
Exact Mass763.48
IUPAC Name2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN1CC[N+](CCC)(CCOC(=O)CCCCCCCCCCCCC)C(I)C1
InChIInChI=1S/C39H76IN2O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-38(43)45-34-30-41-29-32-42(31-6-3,37(40)36-41)33-35-46-39(44)28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-36H2,1-3H3/q+1
InChIKeyVCSAFOYONRUOCI-UHFFFAOYSA-N
XLogP10.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.95
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate?
The IUPAC name of 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate (CID 54349988) is 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate.
What is the SMILES notation for 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate?
The canonical SMILES for 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCN1CC[N+](CCC)(CCOC(=O)CCCCCCCCCCCCC)C(I)C1.
What is the InChIKey of 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate?
The InChIKey is VCSAFOYONRUOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H76IN2O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-38(43)45-34-30-41-29-32-42(31-6-3,37(40)36-41)33-35-46-39(44)28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-36H2,1-3H3/q+1.
What are the key properties of 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate?
2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate has a molecular weight of 763.95 g/mol, XLogP of 10.78, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-iodo-4-propyl-4-(2-tetradecanoyloxyethyl)piperazin-4-ium-1-yl]ethyl tetradecanoate is sourced from PubChem (CID 54349988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).