N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide

C48H66N8O2 — CID 21291704

IUPACN-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCN(CC)CC)C(CCC(=O)NCCCN(CC)CC)=C4C)c(C)c3C=C
InChIInChI=1S/C48H66N8O2/c1-11-35-31(7)39-27-40-33(9)37(19-21-47(57)49-23-17-25-55(13-3)14-4)45(53-40)30-46-38(20-22-48(58)50-24-18-26-56(15-5)16-6)34(10)42(54-46)29-44-36(12-2)32(8)41(52-44)28-43(35)51-39/h11-12,27-30,51-52H,1-2,13-26H2,3-10H3,(H,49,57)(H,50,58)/b39-27-,40-27-,41-28-,42-29-,43-28-,44-29-,45-30-,46-30-
InChIKeySVXPZSRVCWTXLC-IQANFZKESA-N
MW787.11 g/mol
LogP9.34
Rot. Bonds20

About N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide

N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide (PubChem CID 21291704) has the molecular formula C48H66N8O2 and a molecular weight of 787.11 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide
PubChem CID21291704
Molecular FormulaC48H66N8O2
Molecular Weight787.11 g/mol
Exact Mass786.53
IUPAC NameN-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCN(CC)CC)C(CCC(=O)NCCCN(CC)CC)=C4C)c(C)c3C=C
InChIInChI=1S/C48H66N8O2/c1-11-35-31(7)39-27-40-33(9)37(19-21-47(57)49-23-17-25-55(13-3)14-4)45(53-40)30-46-38(20-22-48(58)50-24-18-26-56(15-5)16-6)34(10)42(54-46)29-44-36(12-2)32(8)41(52-44)28-43(35)51-39/h11-12,27-30,51-52H,1-2,13-26H2,3-10H3,(H,49,57)(H,50,58)/b39-27-,40-27-,41-28-,42-29-,43-28-,44-29-,45-30-,46-30-
InChIKeySVXPZSRVCWTXLC-IQANFZKESA-N
XLogP9.34
TPSA122.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.11
LogP ≤ 59.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide with MolForge

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Related Compounds

N-[2-[2-(diethylamino)ethylamino]ethyl]-3-[18-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide
CID 155064764
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide
CID 165111147
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide
CID 165000406
3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 154679097
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
2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate
CID 10395775
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 143862753
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 155064672
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
CID 101393501
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
disilver;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 87265351
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide
CID 87118286

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide?
The IUPAC name of N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide (CID 21291704) is N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCN(CC)CC)C(CCC(=O)NCCCN(CC)CC)=C4C)c(C)c3C=C.
What is the InChIKey of N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide?
The InChIKey is SVXPZSRVCWTXLC-IQANFZKESA-N. The full InChI is InChI=1S/C48H66N8O2/c1-11-35-31(7)39-27-40-33(9)37(19-21-47(57)49-23-17-25-55(13-3)14-4)45(53-40)30-46-38(20-22-48(58)50-24-18-26-56(15-5)16-6)34(10)42(54-46)29-44-36(12-2)32(8)41(52-44)28-43(35)51-39/h11-12,27-30,51-52H,1-2,13-26H2,3-10H3,(H,49,57)(H,50,58)/b39-27-,40-27-,41-28-,42-29-,43-28-,44-29-,45-30-,46-30-.
What are the key properties of N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide?
N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide has a molecular weight of 787.11 g/mol, XLogP of 9.34, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide is sourced from PubChem (CID 21291704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).