[12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride

C38H52Cl2N8O2 — CID 46888627

IUPAC[12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)N1CC[N+](C)(C)CC1)CC4(C)C)cc3C(=O)N1CC[N+](C)(C)CC1.[Cl-].[Cl-]
InChIInChI=1S/C38H51N8O2.2ClH/c1-37(2)23-27-19-31-30(36(48)44-11-15-46(7,8)16-12-44)18-26(40-31)22-34-38(3,4)24-28(42-34)20-32-29(17-25(39-32)21-33(37)41-27)35(47)43-9-13-45(5,6)14-10-43;;/h17-22H,9-16,23-24H2,1-8H3,(H-,39,40,41,42,47,48);2*1H/q+1;;/p-1
InChIKeyNKVQLNRAWMROCK-UHFFFAOYSA-M
MW723.79 g/mol
LogP-1.57
Rot. Bonds2

About [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride

[12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride (PubChem CID 46888627) has the molecular formula C38H52Cl2N8O2 and a molecular weight of 723.79 g/mol. Its IUPAC name is [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride.

Molecular Properties

Compound Name[12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride
PubChem CID46888627
Molecular FormulaC38H52Cl2N8O2
Molecular Weight723.79 g/mol
Exact Mass722.36
IUPAC Name[12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)N1CC[N+](C)(C)CC1)CC4(C)C)cc3C(=O)N1CC[N+](C)(C)CC1.[Cl-].[Cl-]
InChIInChI=1S/C38H51N8O2.2ClH/c1-37(2)23-27-19-31-30(36(48)44-11-15-46(7,8)16-12-44)18-26(40-31)22-34-38(3,4)24-28(42-34)20-32-29(17-25(39-32)21-33(37)41-27)35(47)43-9-13-45(5,6)14-10-43;;/h17-22H,9-16,23-24H2,1-8H3,(H-,39,40,41,42,47,48);2*1H/q+1;;/p-1
InChIKeyNKVQLNRAWMROCK-UHFFFAOYSA-M
XLogP-1.57
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.79
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride?
The IUPAC name of [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride (CID 46888627) is [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride.
What is the SMILES notation for [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride?
The canonical SMILES for [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride is CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)N1CC[N+](C)(C)CC1)CC4(C)C)cc3C(=O)N1CC[N+](C)(C)CC1.[Cl-].[Cl-].
What is the InChIKey of [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride?
The InChIKey is NKVQLNRAWMROCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H51N8O2.2ClH/c1-37(2)23-27-19-31-30(36(48)44-11-15-46(7,8)16-12-44)18-26(40-31)22-34-38(3,4)24-28(42-34)20-32-29(17-25(39-32)21-33(37)41-27)35(47)43-9-13-45(5,6)14-10-43;;/h17-22H,9-16,23-24H2,1-8H3,(H-,39,40,41,42,47,48);2*1H/q+1;;/p-1.
What are the key properties of [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride?
[12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride has a molecular weight of 723.79 g/mol, XLogP of -1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(4,4-dimethylpiperazin-4-ium-1-carbonyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-(4,4-dimethylpiperazin-4-ium-1-yl)methanone dichloride is sourced from PubChem (CID 46888627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).