1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine

C62H75N7O3 — CID 87352736

IUPAC1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine
SMILESCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(OCCCOc4c(CN(C)C)cc(CN(C)C)cc4CN(C)C)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1
InChIInChI=1S/C62H75N7O3/c1-8-9-10-11-12-13-14-15-16-17-35-70-54-27-19-46(20-28-54)60-56-31-23-50(63-56)40-52-25-33-58(65-52)61(59-34-26-53(66-59)41-51-24-32-57(60)64-51)47-21-29-55(30-22-47)71-36-18-37-72-62-48(43-68(4)5)38-45(42-67(2)3)39-49(62)44-69(6)7/h19-34,38-41H,8-18,35-37,42-44H2,1-7H3/b50-40-,51-41-,52-40-,53-41-,60-56-,60-57-,61-58-,61-59-
InChIKeyCBXRKDFVVLQOIJ-RUHLVYBBSA-N
MW966.33 g/mol
LogP12.97
Rot. Bonds26

About 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine

1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine (PubChem CID 87352736) has the molecular formula C62H75N7O3 and a molecular weight of 966.33 g/mol. Its IUPAC name is 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine
PubChem CID87352736
Molecular FormulaC62H75N7O3
Molecular Weight966.33 g/mol
Exact Mass965.59
IUPAC Name1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine
SMILESCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(OCCCOc4c(CN(C)C)cc(CN(C)C)cc4CN(C)C)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1
InChIInChI=1S/C62H75N7O3/c1-8-9-10-11-12-13-14-15-16-17-35-70-54-27-19-46(20-28-54)60-56-31-23-50(63-56)40-52-25-33-58(65-52)61(59-34-26-53(66-59)41-51-24-32-57(60)64-51)47-21-29-55(30-22-47)71-36-18-37-72-62-48(43-68(4)5)38-45(42-67(2)3)39-49(62)44-69(6)7/h19-34,38-41H,8-18,35-37,42-44H2,1-7H3/b50-40-,51-41-,52-40-,53-41-,60-56-,60-57-,61-58-,61-59-
InChIKeyCBXRKDFVVLQOIJ-RUHLVYBBSA-N
XLogP12.97
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.33
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
[6-amino-6-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]-5-methylheptyl]-trimethylazanium;chloride;hydrochloride
CID 173013055
trimethyl-[3-[4-[10-(4-tridecoxyphenyl)-15,20-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]porphyrin-5-yl]phenoxy]propyl]azanium trichloride
CID 173013130
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-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5,15-bis(9,9-dihexylfluoren-1-yl)porphyrin
CID 89306548
2-[4-(4-dodecoxyphenyl)phenyl]-5-ethyl-4,5-dihydro-1,3-oxazole
CID 67920084
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene
CID 177485690

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine (CID 87352736) is 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine is CCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(OCCCOc4c(CN(C)C)cc(CN(C)C)cc4CN(C)C)cc3)=C3/C=CC(=N3)/C=C3/C=CC2=N3)cc1.
What is the InChIKey of 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine?
The InChIKey is CBXRKDFVVLQOIJ-RUHLVYBBSA-N. The full InChI is InChI=1S/C62H75N7O3/c1-8-9-10-11-12-13-14-15-16-17-35-70-54-27-19-46(20-28-54)60-56-31-23-50(63-56)40-52-25-33-58(65-52)61(59-34-26-53(66-59)41-51-24-32-57(60)64-51)47-21-29-55(30-22-47)71-36-18-37-72-62-48(43-68(4)5)38-45(42-67(2)3)39-49(62)44-69(6)7/h19-34,38-41H,8-18,35-37,42-44H2,1-7H3/b50-40-,51-41-,52-40-,53-41-,60-56-,60-57-,61-58-,61-59-.
What are the key properties of 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine?
1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine has a molecular weight of 966.33 g/mol, XLogP of 12.97, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(dimethylamino)methyl]-4-[3-[4-[15-(4-dodecoxyphenyl)porphyrin-5-yl]phenoxy]propoxy]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 87352736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).