N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine

C48H58N6 — CID 54451792

IUPACN-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine
SMILESCCc1c2[nH]c(c1C)C=c1[nH]c(c(CCCNCc3ccccc3)c1C)=Cc1[nH]c(c(C)c1CCCNCc1ccccc1)C=c1[nH]c(c(C)c1CC)=C2
InChIInChI=1S/C48H58N6/c1-7-37-31(3)41-25-42-33(5)39(21-15-23-49-29-35-17-11-9-12-18-35)47(53-42)28-48-40(22-16-24-50-30-36-19-13-10-14-20-36)34(6)44(54-48)27-46-38(8-2)32(4)43(52-46)26-45(37)51-41/h9-14,17-20,25-28,49-54H,7-8,15-16,21-24,29-30H2,1-6H3
InChIKeyPIXOYXSFTRSWNO-UHFFFAOYSA-N
MW719.03 g/mol
LogP6.43
Rot. Bonds14

About N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine

N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine (PubChem CID 54451792) has the molecular formula C48H58N6 and a molecular weight of 719.03 g/mol. Its IUPAC name is N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine
PubChem CID54451792
Molecular FormulaC48H58N6
Molecular Weight719.03 g/mol
Exact Mass718.47
IUPAC NameN-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine
SMILESCCc1c2[nH]c(c1C)C=c1[nH]c(c(CCCNCc3ccccc3)c1C)=Cc1[nH]c(c(C)c1CCCNCc1ccccc1)C=c1[nH]c(c(C)c1CC)=C2
InChIInChI=1S/C48H58N6/c1-7-37-31(3)41-25-42-33(5)39(21-15-23-49-29-35-17-11-9-12-18-35)47(53-42)28-48-40(22-16-24-50-30-36-19-13-10-14-20-36)34(6)44(54-48)27-46-38(8-2)32(4)43(52-46)26-45(37)51-41/h9-14,17-20,25-28,49-54H,7-8,15-16,21-24,29-30H2,1-6H3
InChIKeyPIXOYXSFTRSWNO-UHFFFAOYSA-N
XLogP6.43
TPSA87.22 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.03
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine
CID 91005763
N-benzyltridecan-1-amine;hydrochloride
CID 173249552
N-[(4-ethylphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17289928
N-benzyl-3-(2-methylphenyl)propan-1-amine
CID 62047692
azane;N-benzylbutan-1-amine
CID 175388745
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440
N-benzylbutan-1-amine;ethane;ethene
CID 143478756
N-(3-phenylpropyl)undecan-1-amine
CID 10469447
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
6-(benzylamino)hexyl-(4-phenylbutyl)oxidanium
CID 145375829

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine?
The IUPAC name of N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine (CID 54451792) is N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine?
The canonical SMILES for N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine is CCc1c2[nH]c(c1C)C=c1[nH]c(c(CCCNCc3ccccc3)c1C)=Cc1[nH]c(c(C)c1CCCNCc1ccccc1)C=c1[nH]c(c(C)c1CC)=C2.
What is the InChIKey of N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine?
The InChIKey is PIXOYXSFTRSWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N6/c1-7-37-31(3)41-25-42-33(5)39(21-15-23-49-29-35-17-11-9-12-18-35)47(53-42)28-48-40(22-16-24-50-30-36-19-13-10-14-20-36)34(6)44(54-48)27-46-38(8-2)32(4)43(52-46)26-45(37)51-41/h9-14,17-20,25-28,49-54H,7-8,15-16,21-24,29-30H2,1-6H3.
What are the key properties of N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine?
N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine has a molecular weight of 719.03 g/mol, XLogP of 6.43, 14 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[18-[3-(benzylamino)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propan-1-amine is sourced from PubChem (CID 54451792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).