2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide

C30H38N8O2 — CID 46888625

IUPAC2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)NCCN)CC4(C)C)cc3C(=O)NCCN
InChIInChI=1S/C30H38N8O2/c1-29(2)15-19-11-23-22(28(40)34-8-6-32)10-18(36-23)14-26-30(3,4)16-20(38-26)12-24-21(27(39)33-7-5-31)9-17(35-24)13-25(29)37-19/h9-14,35-36H,5-8,15-16,31-32H2,1-4H3,(H,33,39)(H,34,40)/b17-13-,18-14-,19-11-,20-12-,23-11-,24-12-,25-13-,26-14-
InChIKeyDGHJTIHPDRBGSO-LPPCUPHMSA-N
MW542.69 g/mol
LogP2.73
Rot. Bonds6

About 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide

2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide (PubChem CID 46888625) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide.

Molecular Properties

Compound Name2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide
PubChem CID46888625
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide
SMILESCC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)NCCN)CC4(C)C)cc3C(=O)NCCN
InChIInChI=1S/C30H38N8O2/c1-29(2)15-19-11-23-22(28(40)34-8-6-32)10-18(36-23)14-26-30(3,4)16-20(38-26)12-24-21(27(39)33-7-5-31)9-17(35-24)13-25(29)37-19/h9-14,35-36H,5-8,15-16,31-32H2,1-4H3,(H,33,39)(H,34,40)/b17-13-,18-14-,19-11-,20-12-,23-11-,24-12-,25-13-,26-14-
InChIKeyDGHJTIHPDRBGSO-LPPCUPHMSA-N
XLogP2.73
TPSA167.60 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide?
The IUPAC name of 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide (CID 46888625) is 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide.
What is the SMILES notation for 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide?
The canonical SMILES for 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide is CC1(C)Cc2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)cc5C(=O)NCCN)CC4(C)C)cc3C(=O)NCCN.
What is the InChIKey of 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide?
The InChIKey is DGHJTIHPDRBGSO-LPPCUPHMSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-29(2)15-19-11-23-22(28(40)34-8-6-32)10-18(36-23)14-26-30(3,4)16-20(38-26)12-24-21(27(39)33-7-5-31)9-17(35-24)13-25(29)37-19/h9-14,35-36H,5-8,15-16,31-32H2,1-4H3,(H,33,39)(H,34,40)/b17-13-,18-14-,19-11-,20-12-,23-11-,24-12-,25-13-,26-14-.
What are the key properties of 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide?
2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide has a molecular weight of 542.69 g/mol, XLogP of 2.73, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,12-N-bis(2-aminoethyl)-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxamide is sourced from PubChem (CID 46888625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).