N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H39N5O7 — CID 171669848

IUPACN'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cccnc1-n1c(C)cc(CN(CCN(C)C)Cc2cccnc2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H31N5.C6H8O7/c1-18-8-6-11-25-23(18)28-19(2)14-22(20(28)3)17-27(13-12-26(4)5)16-21-9-7-10-24-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-11,14-15H,12-13,16-17H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJKLRMOZEURPMKF-UHFFFAOYSA-N
MW569.66 g/mol
LogP2.51
Rot. Bonds13

About N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid

N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171669848) has the molecular formula C29H39N5O7 and a molecular weight of 569.66 g/mol. Its IUPAC name is N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound NameN'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171669848
Molecular FormulaC29H39N5O7
Molecular Weight569.66 g/mol
Exact Mass569.28
IUPAC NameN'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1cccnc1-n1c(C)cc(CN(CCN(C)C)Cc2cccnc2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H31N5.C6H8O7/c1-18-8-6-11-25-23(18)28-19(2)14-22(20(28)3)17-27(13-12-26(4)5)16-21-9-7-10-24-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-11,14-15H,12-13,16-17H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyJKLRMOZEURPMKF-UHFFFAOYSA-N
XLogP2.51
TPSA169.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171669848) is N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1cccnc1-n1c(C)cc(CN(CCN(C)C)Cc2cccnc2)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is JKLRMOZEURPMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5.C6H8O7/c1-18-8-6-11-25-23(18)28-19(2)14-22(20(28)3)17-27(13-12-26(4)5)16-21-9-7-10-24-15-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-11,14-15H,12-13,16-17H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid?
N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 569.66 g/mol, XLogP of 2.51, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171669848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).