sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

C38H43N6NaO3 — CID 23695011

IUPACsodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCN(C)C)C(CCC(=O)[O-])=C4C)c(C)c3C=C.[Na+]
InChIInChI=1S/C38H44N6O3.Na/c1-9-25-21(3)29-17-30-24(6)28(12-14-38(46)47)36(42-30)20-35-27(11-13-37(45)39-15-16-44(7)8)23(5)32(43-35)19-34-26(10-2)22(4)31(41-34)18-33(25)40-29;/h9-10,17-20,40-41H,1-2,11-16H2,3-8H3,(H,39,45)(H,46,47);/q;+1/p-1/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-;
InChIKeyOIKDIMMIVIZTNO-SBAYRDIXSA-M
MW654.79 g/mol
LogP3.07
Rot. Bonds11

About sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 23695011) has the molecular formula C38H43N6NaO3 and a molecular weight of 654.79 g/mol. Its IUPAC name is sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
PubChem CID23695011
Molecular FormulaC38H43N6NaO3
Molecular Weight654.79 g/mol
Exact Mass654.33
IUPAC Namesodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCN(C)C)C(CCC(=O)[O-])=C4C)c(C)c3C=C.[Na+]
InChIInChI=1S/C38H44N6O3.Na/c1-9-25-21(3)29-17-30-24(6)28(12-14-38(46)47)36(42-30)20-35-27(11-13-37(45)39-15-16-44(7)8)23(5)32(43-35)19-34-26(10-2)22(4)31(41-34)18-33(25)40-29;/h9-10,17-20,40-41H,1-2,11-16H2,3-8H3,(H,39,45)(H,46,47);/q;+1/p-1/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-;
InChIKeyOIKDIMMIVIZTNO-SBAYRDIXSA-M
XLogP3.07
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.79
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (CID 23695011) is sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCN(C)C)C(CCC(=O)[O-])=C4C)c(C)c3C=C.[Na+].
What is the InChIKey of sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
The InChIKey is OIKDIMMIVIZTNO-SBAYRDIXSA-M. The full InChI is InChI=1S/C38H44N6O3.Na/c1-9-25-21(3)29-17-30-24(6)28(12-14-38(46)47)36(42-30)20-35-27(11-13-37(45)39-15-16-44(7)8)23(5)32(43-35)19-34-26(10-2)22(4)31(41-34)18-33(25)40-29;/h9-10,17-20,40-41H,1-2,11-16H2,3-8H3,(H,39,45)(H,46,47);/q;+1/p-1/b29-17-,30-17-,31-18-,32-19-,33-18-,34-19-,35-20-,36-20-;.
What are the key properties of sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?
sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 654.79 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 23695011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).