3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium

C43H49N6O2+ — CID 91443772

IUPAC3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
SMILESCN(C)CCCOc1cccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cccc(OCCC[N+](C)(C)C)c3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c1
InChIInChI=1S/C43H49N6O2/c1-48(2)22-8-24-50-36-12-6-10-30(26-36)42-38-18-14-32(44-38)28-34-16-20-40(46-34)43(41-21-17-35(47-41)29-33-15-19-39(42)45-33)31-11-7-13-37(27-31)51-25-9-23-49(3,4)5/h6-7,10-21,26-29,44-47H,8-9,22-25H2,1-5H3/q+1
InChIKeyPZSZBENQRCWMNO-UHFFFAOYSA-N
MW681.90 g/mol
LogP4.27
Rot. Bonds12

About 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium

3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium (PubChem CID 91443772) has the molecular formula C43H49N6O2+ and a molecular weight of 681.90 g/mol. Its IUPAC name is 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
PubChem CID91443772
Molecular FormulaC43H49N6O2+
Molecular Weight681.90 g/mol
Exact Mass681.39
IUPAC Name3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
SMILESCN(C)CCCOc1cccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cccc(OCCC[N+](C)(C)C)c3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c1
InChIInChI=1S/C43H49N6O2/c1-48(2)22-8-24-50-36-12-6-10-30(26-36)42-38-18-14-32(44-38)28-34-16-20-40(46-34)43(41-21-17-35(47-41)29-33-15-19-39(42)45-33)31-11-7-13-37(27-31)51-25-9-23-49(3,4)5/h6-7,10-21,26-29,44-47H,8-9,22-25H2,1-5H3/q+1
InChIKeyPZSZBENQRCWMNO-UHFFFAOYSA-N
XLogP4.27
TPSA84.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.90
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

5,10-bis[3-(3-bromopropoxy)phenyl]-21,22,23,24-tetrahydroporphyrin
CID 91354652
N,N-dimethyl-3-(3-phenylphenoxy)propan-1-amine
CID 21281267
N,N-dimethyl-2-(3-phenylphenoxy)ethanamine
CID 14105422
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
potassium [3-[3-(dimethylamino)propoxy]phenyl]-trifluoroboranuide
CID 114525782
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
3-[3-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylpropan-1-amine
CID 170866732
3-(3-methoxyphenoxy)-N,N-dimethylpropan-1-amine;oxalic acid
CID 2935713
2-[3-[3-(dimethylamino)propyl]phenoxy]ethanol
CID 170866152
4-[3-[3-(dimethylamino)propoxy]phenyl]-6-methyl-3-(2-methylphenyl)-2H-isoquinolin-1-one
CID 142740490
2-chloro-5-[3-[2-(dimethylamino)ethoxy]phenyl]-N-phenylaniline;hydrochloride
CID 69326352
3-(3-methanehydrazonoylphenoxy)-N,N-dimethylpropan-1-amine
CID 168529091

Frequently Asked Questions

What is the IUPAC name of 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The IUPAC name of 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium (CID 91443772) is 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium.
What is the SMILES notation for 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The canonical SMILES for 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium is CN(C)CCCOc1cccc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cccc(OCCC[N+](C)(C)C)c3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c1.
What is the InChIKey of 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The InChIKey is PZSZBENQRCWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N6O2/c1-48(2)22-8-24-50-36-12-6-10-30(26-36)42-38-18-14-32(44-38)28-34-16-20-40(46-34)43(41-21-17-35(47-41)29-33-15-19-39(42)45-33)31-11-7-13-37(27-31)51-25-9-23-49(3,4)5/h6-7,10-21,26-29,44-47H,8-9,22-25H2,1-5H3/q+1.
What are the key properties of 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium has a molecular weight of 681.90 g/mol, XLogP of 4.27, 12 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[15-[3-[3-(dimethylamino)propoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium is sourced from PubChem (CID 91443772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).