butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin

C38H51N5 — CID 70149437

IUPACbutan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin
SMILESCCCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CCC)=C5C)C(C)=C4CC)C(C)=C3CC.CCCCN
InChIInChI=1S/C34H40N4.C4H11N/c1-9-13-25-21(7)28-15-27-19(5)23(11-3)31(35-27)16-29-20(6)24(12-4)32(36-29)17-30-22(8)26(14-10-2)34(38-30)18-33(25)37-28;1-2-3-4-5/h15-18H,9-14H2,1-8H3;2-5H2,1H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;
InChIKeyOSFSYIWJEAMDLE-YPFLCKFZSA-N
MW577.86 g/mol
LogP9.79
Rot. Bonds8

About butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin

butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin (PubChem CID 70149437) has the molecular formula C38H51N5 and a molecular weight of 577.86 g/mol. Its IUPAC name is butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin.

Molecular Properties

Compound Namebutan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin
PubChem CID70149437
Molecular FormulaC38H51N5
Molecular Weight577.86 g/mol
Exact Mass577.41
IUPAC Namebutan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin
SMILESCCCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CCC)=C5C)C(C)=C4CC)C(C)=C3CC.CCCCN
InChIInChI=1S/C34H40N4.C4H11N/c1-9-13-25-21(7)28-15-27-19(5)23(11-3)31(35-27)16-29-20(6)24(12-4)32(36-29)17-30-22(8)26(14-10-2)34(38-30)18-33(25)37-28;1-2-3-4-5/h15-18H,9-14H2,1-8H3;2-5H2,1H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;
InChIKeyOSFSYIWJEAMDLE-YPFLCKFZSA-N
XLogP9.79
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.86
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin?
The IUPAC name of butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin (CID 70149437) is butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin.
What is the SMILES notation for butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin?
The canonical SMILES for butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin is CCCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CCC)=C5C)C(C)=C4CC)C(C)=C3CC.CCCCN.
What is the InChIKey of butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin?
The InChIKey is OSFSYIWJEAMDLE-YPFLCKFZSA-N. The full InChI is InChI=1S/C34H40N4.C4H11N/c1-9-13-25-21(7)28-15-27-19(5)23(11-3)31(35-27)16-29-20(6)24(12-4)32(36-29)17-30-22(8)26(14-10-2)34(38-30)18-33(25)37-28;1-2-3-4-5/h15-18H,9-14H2,1-8H3;2-5H2,1H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;.
What are the key properties of butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin?
butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin has a molecular weight of 577.86 g/mol, XLogP of 9.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;2,7-diethyl-3,8,12,18-tetramethyl-13,17-dipropylporphyrin is sourced from PubChem (CID 70149437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).