2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide

C49H49IN2O5 — CID 10724320

IUPAC2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCNC(=O)C[C@@H](COC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.[I-]
InChIInChI=1S/C49H48N2O5.HI/c1-51(2,3)29-28-50-43(52)30-40(56-45(54)15-7-9-33-17-19-39-23-21-35-11-5-13-37-25-27-42(33)49(39)47(35)37)31-55-44(53)14-6-8-32-16-18-38-22-20-34-10-4-12-36-24-26-41(32)48(38)46(34)36;/h4-5,10-13,16-27,40H,6-9,14-15,28-31H2,1-3H3;1H/t40-;/m0./s1
InChIKeyBMJCETCPVNDAPG-LMDYQTDMSA-N
MW872.84 g/mol
LogP6.50
Rot. Bonds16

About 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide

2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide (PubChem CID 10724320) has the molecular formula C49H49IN2O5 and a molecular weight of 872.84 g/mol. Its IUPAC name is 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide
PubChem CID10724320
Molecular FormulaC49H49IN2O5
Molecular Weight872.84 g/mol
Exact Mass872.27
IUPAC Name2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCNC(=O)C[C@@H](COC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.[I-]
InChIInChI=1S/C49H48N2O5.HI/c1-51(2,3)29-28-50-43(52)30-40(56-45(54)15-7-9-33-17-19-39-23-21-35-11-5-13-37-25-27-42(33)49(39)47(35)37)31-55-44(53)14-6-8-32-16-18-38-22-20-34-10-4-12-36-24-26-41(32)48(38)46(34)36;/h4-5,10-13,16-27,40H,6-9,14-15,28-31H2,1-3H3;1H/t40-;/m0./s1
InChIKeyBMJCETCPVNDAPG-LMDYQTDMSA-N
XLogP6.50
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.84
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R)-2,3-bis(10-pyren-1-yldecanoyloxy)propoxy]-hydroxy-oxidophosphaniumyl]propyl-trimethylazanium
CID 100983692
[(2R)-3-(6-bromohexanoyloxy)-2-(4-pyren-1-ylbutanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88670732
[2-(6-pyren-1-ylhexanoyloxy)-3-triacontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 131886600
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
4-pyren-1-yl-N-[3-[2-[3-(4-pyren-1-ylbutanoylamino)propoxy]ethoxy]propyl]butanamide
CID 90292871
4-pyren-1-yl-N-tetradecylbutanamide
CID 100986528
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
N-(4-pyren-1-ylbutyl)hexanamide
CID 173264566
[2-[6-[(2-pyren-1-ylacetyl)amino]hexanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 102366958
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
[4-[(4-aminophenyl)diazenyl]phenyl] 4-pyren-1-ylbutanoate
CID 102340429
1-(7-pyren-1-ylheptyl)pyrene
CID 71394703

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide?
The IUPAC name of 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide (CID 10724320) is 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide?
The canonical SMILES for 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide is C[N+](C)(C)CCNC(=O)C[C@@H](COC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34)OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34.[I-].
What is the InChIKey of 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide?
The InChIKey is BMJCETCPVNDAPG-LMDYQTDMSA-N. The full InChI is InChI=1S/C49H48N2O5.HI/c1-51(2,3)29-28-50-43(52)30-40(56-45(54)15-7-9-33-17-19-39-23-21-35-11-5-13-37-25-27-42(33)49(39)47(35)37)31-55-44(53)14-6-8-32-16-18-38-22-20-34-10-4-12-36-24-26-41(32)48(38)46(34)36;/h4-5,10-13,16-27,40H,6-9,14-15,28-31H2,1-3H3;1H/t40-;/m0./s1.
What are the key properties of 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide?
2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide has a molecular weight of 872.84 g/mol, XLogP of 6.50, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3,4-bis(4-pyren-1-ylbutanoyloxy)butanoyl]amino]ethyl-trimethylazanium iodide is sourced from PubChem (CID 10724320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).