1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine

C27H36N6 — CID 72697855

IUPAC1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine
SMILESCc1c(CNCc2ccc[nH]2)c(C)c(CNCc2ccc[nH]2)c(C)c1CNCc1ccc[nH]1
InChIInChI=1S/C27H36N6/c1-19-25(16-28-13-22-7-4-10-31-22)20(2)27(18-30-15-24-9-6-12-33-24)21(3)26(19)17-29-14-23-8-5-11-32-23/h4-12,28-33H,13-18H2,1-3H3
InChIKeyURBNWTYDEJNGTA-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.47
Rot. Bonds12

About 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine

1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine (PubChem CID 72697855) has the molecular formula C27H36N6 and a molecular weight of 444.63 g/mol. Its IUPAC name is 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine
PubChem CID72697855
Molecular FormulaC27H36N6
Molecular Weight444.63 g/mol
Exact Mass444.30
IUPAC Name1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine
SMILESCc1c(CNCc2ccc[nH]2)c(C)c(CNCc2ccc[nH]2)c(C)c1CNCc1ccc[nH]1
InChIInChI=1S/C27H36N6/c1-19-25(16-28-13-22-7-4-10-31-22)20(2)27(18-30-15-24-9-6-12-33-24)21(3)26(19)17-29-14-23-8-5-11-32-23/h4-12,28-33H,13-18H2,1-3H3
InChIKeyURBNWTYDEJNGTA-UHFFFAOYSA-N
XLogP4.47
TPSA83.46 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine?
The IUPAC name of 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine (CID 72697855) is 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine?
The canonical SMILES for 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine is Cc1c(CNCc2ccc[nH]2)c(C)c(CNCc2ccc[nH]2)c(C)c1CNCc1ccc[nH]1.
What is the InChIKey of 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine?
The InChIKey is URBNWTYDEJNGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6/c1-19-25(16-28-13-22-7-4-10-31-22)20(2)27(18-30-15-24-9-6-12-33-24)21(3)26(19)17-29-14-23-8-5-11-32-23/h4-12,28-33H,13-18H2,1-3H3.
What are the key properties of 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine?
1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine has a molecular weight of 444.63 g/mol, XLogP of 4.47, 12 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrol-2-yl)-N-[[2,4,6-trimethyl-3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]methanamine is sourced from PubChem (CID 72697855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).