[6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride

C55H70Cl2N6O2 — CID 173013055

IUPAC[6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(OC(C)(N)C(C)CCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1.Cl.[Cl-]
InChIInChI=1S/C55H69N6O2.2ClH/c1-7-8-9-10-11-12-13-14-15-18-37-62-47-28-20-41(21-29-47)53-49-32-24-43(57-49)38-45-26-34-51(59-45)54(52-35-27-46(60-52)39-44-25-33-50(53)58-44)42-22-30-48(31-23-42)63-55(3,56)40(2)19-16-17-36-61(4,5)6;;/h20-35,38-40H,7-19,36-37,56H2,1-6H3;2*1H/q+1;;/p-1/b43-38-,44-39-,45-38-,46-39-,53-49-,53-50-,54-51-,54-52-;;
InChIKeyGOYAFGVGPOFHAC-XYUOXYOJSA-M
MW918.11 g/mol
LogP9.93
Rot. Bonds22

About [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride

[6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride (PubChem CID 173013055) has the molecular formula C55H70Cl2N6O2 and a molecular weight of 918.11 g/mol. Its IUPAC name is [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name[6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride
PubChem CID173013055
Molecular FormulaC55H70Cl2N6O2
Molecular Weight918.11 g/mol
Exact Mass916.49
IUPAC Name[6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride
SMILESCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(OC(C)(N)C(C)CCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1.Cl.[Cl-]
InChIInChI=1S/C55H69N6O2.2ClH/c1-7-8-9-10-11-12-13-14-15-18-37-62-47-28-20-41(21-29-47)53-49-32-24-43(57-49)38-45-26-34-51(59-45)54(52-35-27-46(60-52)39-44-25-33-50(53)58-44)42-22-30-48(31-23-42)63-55(3,56)40(2)19-16-17-36-61(4,5)6;;/h20-35,38-40H,7-19,36-37,56H2,1-6H3;2*1H/q+1;;/p-1/b43-38-,44-39-,45-38-,46-39-,53-49-,53-50-,54-51-,54-52-;;
InChIKeyGOYAFGVGPOFHAC-XYUOXYOJSA-M
XLogP9.93
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.11
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium
CID 66733660
trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride
CID 173013130
1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine
CID 87352736
2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene
CID 157380191
trimethyl-[3-[4-[10-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-15,20-bis(4-undecoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 162194535
5,10,15,20-tetrakis[3,4,5-tri(undecoxy)phenyl]porphyrin
CID 87211806
5-[4-[4-[4-(1-butyl-4-pyridinylidene)-1-pyridinyl]butoxy]phenyl]-10,15,20-triphenylporphyrin
CID 102595040
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin
CID 89306548
3-(4-butoxyphenyl)-6-octan-2-ylpyridazine;3-(4-heptoxyphenyl)-6-octan-2-ylpyridazine;3-(4-hexoxyphenyl)-6-octan-2-ylpyridazine;3-octan-2-yl-6-(4-octoxyphenyl)pyridazine;3-octan-2-yl-6-(4-pentoxyphenyl)pyridazine
CID 173405543

Frequently Asked Questions

What is the IUPAC name of [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride?
The IUPAC name of [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride (CID 173013055) is [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride is CCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(OC(C)(N)C(C)CCCC[N+](C)(C)C)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1.Cl.[Cl-].
What is the InChIKey of [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride?
The InChIKey is GOYAFGVGPOFHAC-XYUOXYOJSA-M. The full InChI is InChI=1S/C55H69N6O2.2ClH/c1-7-8-9-10-11-12-13-14-15-18-37-62-47-28-20-41(21-29-47)53-49-32-24-43(57-49)38-45-26-34-51(59-45)54(52-35-27-46(60-52)39-44-25-33-50(53)58-44)42-22-30-48(31-23-42)63-55(3,56)40(2)19-16-17-36-61(4,5)6;;/h20-35,38-40H,7-19,36-37,56H2,1-6H3;2*1H/q+1;;/p-1/b43-38-,44-39-,45-38-,46-39-,53-49-,53-50-,54-51-,54-52-;;.
What are the key properties of [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride?
[6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride has a molecular weight of 918.11 g/mol, XLogP of 9.93, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 173013055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).