N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine

C40H42N6 — CID 67798980

IUPACN-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine
SMILESC1=CC2=NC1=CC1(CCCNCc3ccccc3)C=CC(C=c3[nH]c(cc3CCCNCc3ccccc3)=CC3=NC(=C2)C=C3)N1
InChIInChI=1S/C40H42N6/c1-3-9-30(10-4-1)28-41-21-7-13-32-23-38-25-35-15-14-33(43-35)24-34-16-17-37(44-34)27-40(20-18-36(46-40)26-39(32)45-38)19-8-22-42-29-31-11-5-2-6-12-31/h1-6,9-12,14-18,20,23-27,36,41-42,45-46H,7-8,13,19,21-22,28-29H2
InChIKeyBTEKQOCBLQJMFA-UHFFFAOYSA-N
MW606.82 g/mol
LogP4.94
Rot. Bonds12

About N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine

N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine (PubChem CID 67798980) has the molecular formula C40H42N6 and a molecular weight of 606.82 g/mol. Its IUPAC name is N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine
PubChem CID67798980
Molecular FormulaC40H42N6
Molecular Weight606.82 g/mol
Exact Mass606.35
IUPAC NameN-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine
SMILESC1=CC2=NC1=CC1(CCCNCc3ccccc3)C=CC(C=c3[nH]c(cc3CCCNCc3ccccc3)=CC3=NC(=C2)C=C3)N1
InChIInChI=1S/C40H42N6/c1-3-9-30(10-4-1)28-41-21-7-13-32-23-38-25-35-15-14-33(43-35)24-34-16-17-37(44-34)27-40(20-18-36(46-40)26-39(32)45-38)19-8-22-42-29-31-11-5-2-6-12-31/h1-6,9-12,14-18,20,23-27,36,41-42,45-46H,7-8,13,19,21-22,28-29H2
InChIKeyBTEKQOCBLQJMFA-UHFFFAOYSA-N
XLogP4.94
TPSA76.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.82
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine?
The IUPAC name of N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine (CID 67798980) is N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine.
What is the SMILES notation for N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine?
The canonical SMILES for N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine is C1=CC2=NC1=CC1(CCCNCc3ccccc3)C=CC(C=c3[nH]c(cc3CCCNCc3ccccc3)=CC3=NC(=C2)C=C3)N1.
What is the InChIKey of N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine?
The InChIKey is BTEKQOCBLQJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N6/c1-3-9-30(10-4-1)28-41-21-7-13-32-23-38-25-35-15-14-33(43-35)24-34-16-17-37(44-34)27-40(20-18-36(46-40)26-39(32)45-38)19-8-22-42-29-31-11-5-2-6-12-31/h1-6,9-12,14-18,20,23-27,36,41-42,45-46H,7-8,13,19,21-22,28-29H2.
What are the key properties of N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine?
N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine has a molecular weight of 606.82 g/mol, XLogP of 4.94, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[16-[3-(benzylamino)propyl]-21,24-dihydro-19H-porphyrin-2-yl]propan-1-amine is sourced from PubChem (CID 67798980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).