N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine

C50H80N8 — CID 91005763

IUPACN'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine
SMILESCCNCCCCN(CC)CCCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CC)=Cc1[nH]c(c(C)c1CC)C=c1[nH]c(c(CCCN(CC)CCCCNCC)c1C)=C2
InChIInChI=1S/C50H80N8/c1-11-39-35(7)43-31-44-37(9)41(23-21-29-57(15-5)27-19-17-25-51-13-3)49(55-44)34-50-42(24-22-30-58(16-6)28-20-18-26-52-14-4)38(10)46(56-50)33-48-40(12-2)36(8)45(54-48)32-47(39)53-43/h31-34,51-56H,11-30H2,1-10H3
InChIKeyDWLPGUUKDXZCIA-UHFFFAOYSA-N
MW793.25 g/mol
LogP6.27
Rot. Bonds24

About N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine

N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine (PubChem CID 91005763) has the molecular formula C50H80N8 and a molecular weight of 793.25 g/mol. Its IUPAC name is N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine
PubChem CID91005763
Molecular FormulaC50H80N8
Molecular Weight793.25 g/mol
Exact Mass792.65
IUPAC NameN'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine
SMILESCCNCCCCN(CC)CCCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CC)=Cc1[nH]c(c(C)c1CC)C=c1[nH]c(c(CCCN(CC)CCCCNCC)c1C)=C2
InChIInChI=1S/C50H80N8/c1-11-39-35(7)43-31-44-37(9)41(23-21-29-57(15-5)27-19-17-25-51-13-3)49(55-44)34-50-42(24-22-30-58(16-6)28-20-18-26-52-14-4)38(10)46(56-50)33-48-40(12-2)36(8)45(54-48)32-47(39)53-43/h31-34,51-56H,11-30H2,1-10H3
InChIKeyDWLPGUUKDXZCIA-UHFFFAOYSA-N
XLogP6.27
TPSA93.70 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.25
LogP ≤ 56.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine?
The IUPAC name of N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine (CID 91005763) is N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine.
What is the SMILES notation for N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine?
The canonical SMILES for N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine is CCNCCCCN(CC)CCCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CC)=Cc1[nH]c(c(C)c1CC)C=c1[nH]c(c(CCCN(CC)CCCCNCC)c1C)=C2.
What is the InChIKey of N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine?
The InChIKey is DWLPGUUKDXZCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80N8/c1-11-39-35(7)43-31-44-37(9)41(23-21-29-57(15-5)27-19-17-25-51-13-3)49(55-44)34-50-42(24-22-30-58(16-6)28-20-18-26-52-14-4)38(10)46(56-50)33-48-40(12-2)36(8)45(54-48)32-47(39)53-43/h31-34,51-56H,11-30H2,1-10H3.
What are the key properties of N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine?
N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine has a molecular weight of 793.25 g/mol, XLogP of 6.27, 24 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[8,13-diethyl-18-[3-[ethyl-[4-(ethylamino)butyl]amino]propyl]-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propyl]-N,N'-diethylbutane-1,4-diamine is sourced from PubChem (CID 91005763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).