N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine

C38H51N5 — CID 636120

IUPACN-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine
SMILESCCC1=C(CC)/C2=C/c3[nH]c(c(CC)c3CC)/C=C3\N=C(C(=CNC)C4=N/C(=C\C1=N2)C(CC)=C4CC)C(CC)C3CC
InChIInChI=1S/C38H51N5/c1-10-22-24(12-3)33-19-35-26(14-5)28(16-7)37(42-35)30(21-39-9)38-29(17-8)27(15-6)36(43-38)20-34-25(13-4)23(11-2)32(41-34)18-31(22)40-33/h18-21,26,28,39-40H,10-17H2,1-9H3/b30-21?,32-18-,35-19-,36-20-
InChIKeySAVBRLTXRRNTSM-WJKXFNANSA-N
MW577.86 g/mol
LogP9.47
Rot. Bonds9

About N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine

N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine (PubChem CID 636120) has the molecular formula C38H51N5 and a molecular weight of 577.86 g/mol. Its IUPAC name is N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine.

Molecular Properties

Compound NameN-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine
PubChem CID636120
Molecular FormulaC38H51N5
Molecular Weight577.86 g/mol
Exact Mass577.41
IUPAC NameN-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine
SMILESCCC1=C(CC)/C2=C/c3[nH]c(c(CC)c3CC)/C=C3\N=C(C(=CNC)C4=N/C(=C\C1=N2)C(CC)=C4CC)C(CC)C3CC
InChIInChI=1S/C38H51N5/c1-10-22-24(12-3)33-19-35-26(14-5)28(16-7)37(42-35)30(21-39-9)38-29(17-8)27(15-6)36(43-38)20-34-25(13-4)23(11-2)32(41-34)18-31(22)40-33/h18-21,26,28,39-40H,10-17H2,1-9H3/b30-21?,32-18-,35-19-,36-20-
InChIKeySAVBRLTXRRNTSM-WJKXFNANSA-N
XLogP9.47
TPSA64.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
CID 135539177
2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one
CID 136786573
methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135405154
Magnesium,[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-(SP-4-1)-
CID 6327391
(Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol
CID 146034824
5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol
CID 137271346
2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin
CID 161120870
methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate
CID 135548263
5,9,10,14-tetraethyl-4,15-dimethyl-25,25-di(propan-2-yloxy)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 10886634
[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol
CID 137283963
(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol
CID 177458232
4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 10876218

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine?
The IUPAC name of N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine (CID 636120) is N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine.
What is the SMILES notation for N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine?
The canonical SMILES for N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine is CCC1=C(CC)/C2=C/c3[nH]c(c(CC)c3CC)/C=C3\N=C(C(=CNC)C4=N/C(=C\C1=N2)C(CC)=C4CC)C(CC)C3CC.
What is the InChIKey of N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine?
The InChIKey is SAVBRLTXRRNTSM-WJKXFNANSA-N. The full InChI is InChI=1S/C38H51N5/c1-10-22-24(12-3)33-19-35-26(14-5)28(16-7)37(42-35)30(21-39-9)38-29(17-8)27(15-6)36(43-38)20-34-25(13-4)23(11-2)32(41-34)18-31(22)40-33/h18-21,26,28,39-40H,10-17H2,1-9H3/b30-21?,32-18-,35-19-,36-20-.
What are the key properties of N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine?
N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine has a molecular weight of 577.86 g/mol, XLogP of 9.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine is sourced from PubChem (CID 636120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).