2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide

C36H45Br2N5O — CID 15923364

IUPAC2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide
SMILESCC[C@H]1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@@]1(C)CC(=O)N(C)C)cc5C)C(C)=C4CCCBr)c(CCCBr)c3C
InChIInChI=1S/C36H45Br2N5O/c1-8-27-33-18-30-23(4)26(12-10-14-38)32(41-30)19-31-25(11-9-13-37)22(3)29(40-31)17-28-21(2)15-24(39-28)16-34(42-33)36(27,5)20-35(44)43(6)7/h15-19,27,39,41H,8-14,20H2,1-7H3/b24-16-,28-17-,29-17-,30-18-,31-19-,32-19-,33-18-,34-16-/t27-,36-/m0/s1
InChIKeyJCQZVCZLNILDDG-GUEGNUEYSA-N
MW723.60 g/mol
LogP9.29
Rot. Bonds9

About 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide

2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide (PubChem CID 15923364) has the molecular formula C36H45Br2N5O and a molecular weight of 723.60 g/mol. Its IUPAC name is 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide
PubChem CID15923364
Molecular FormulaC36H45Br2N5O
Molecular Weight723.60 g/mol
Exact Mass721.20
IUPAC Name2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide
SMILESCC[C@H]1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@@]1(C)CC(=O)N(C)C)cc5C)C(C)=C4CCCBr)c(CCCBr)c3C
InChIInChI=1S/C36H45Br2N5O/c1-8-27-33-18-30-23(4)26(12-10-14-38)32(41-30)19-31-25(11-9-13-37)22(3)29(40-31)17-28-21(2)15-24(39-28)16-34(42-33)36(27,5)20-35(44)43(6)7/h15-19,27,39,41H,8-14,20H2,1-7H3/b24-16-,28-17-,29-17-,30-18-,31-19-,32-19-,33-18-,34-16-/t27-,36-/m0/s1
InChIKeyJCQZVCZLNILDDG-GUEGNUEYSA-N
XLogP9.29
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.60
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide (CID 15923364) is 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide is CC[C@H]1c2cc3[nH]c(cc4nc(cc5[nH]c(cc(n2)[C@@]1(C)CC(=O)N(C)C)cc5C)C(C)=C4CCCBr)c(CCCBr)c3C.
What is the InChIKey of 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide?
The InChIKey is JCQZVCZLNILDDG-GUEGNUEYSA-N. The full InChI is InChI=1S/C36H45Br2N5O/c1-8-27-33-18-30-23(4)26(12-10-14-38)32(41-30)19-31-25(11-9-13-37)22(3)29(40-31)17-28-21(2)15-24(39-28)16-34(42-33)36(27,5)20-35(44)43(6)7/h15-19,27,39,41H,8-14,20H2,1-7H3/b24-16-,28-17-,29-17-,30-18-,31-19-,32-19-,33-18-,34-16-/t27-,36-/m0/s1.
What are the key properties of 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide?
2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide has a molecular weight of 723.60 g/mol, XLogP of 9.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-8,12-bis(3-bromopropyl)-3-ethyl-2,7,13,17-tetramethyl-22,24-dihydro-3H-porphyrin-2-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 15923364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).