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

C36H42N8 — CID 73211825

IUPACN-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESc1c[nH]c(CNCc2cc(CNCc3ccc[nH]3)cc(-c3cc(CNCc4ccc[nH]4)cc(CNCc4ccc[nH]4)c3)c2)c1
InChIInChI=1S/C36H42N8/c1-5-33(41-9-1)23-37-19-27-13-28(20-38-24-34-6-2-10-42-34)16-31(15-27)32-17-29(21-39-25-35-7-3-11-43-35)14-30(18-32)22-40-26-36-8-4-12-44-36/h1-18,37-44H,19-26H2
InChIKeySBZSQGCVFRNNAN-UHFFFAOYSA-N
MW586.79 g/mol
LogP5.83
Rot. Bonds17

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

N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine (PubChem CID 73211825) has the molecular formula C36H42N8 and a molecular weight of 586.79 g/mol. Its IUPAC name is N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
PubChem CID73211825
Molecular FormulaC36H42N8
Molecular Weight586.79 g/mol
Exact Mass586.35
IUPAC NameN-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine
SMILESc1c[nH]c(CNCc2cc(CNCc3ccc[nH]3)cc(-c3cc(CNCc4ccc[nH]4)cc(CNCc4ccc[nH]4)c3)c2)c1
InChIInChI=1S/C36H42N8/c1-5-33(41-9-1)23-37-19-27-13-28(20-38-24-34-6-2-10-42-34)16-31(15-27)32-17-29(21-39-25-35-7-3-11-43-35)14-30(18-32)22-40-26-36-8-4-12-44-36/h1-18,37-44H,19-26H2
InChIKeySBZSQGCVFRNNAN-UHFFFAOYSA-N
XLogP5.83
TPSA111.28 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.79
LogP ≤ 55.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine?
The IUPAC name of N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine (CID 73211825) is N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine.
What is the SMILES notation for N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine?
The canonical SMILES for N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine is c1c[nH]c(CNCc2cc(CNCc3ccc[nH]3)cc(-c3cc(CNCc4ccc[nH]4)cc(CNCc4ccc[nH]4)c3)c2)c1.
What is the InChIKey of N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine?
The InChIKey is SBZSQGCVFRNNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8/c1-5-33(41-9-1)23-37-19-27-13-28(20-38-24-34-6-2-10-42-34)16-31(15-27)32-17-29(21-39-25-35-7-3-11-43-35)14-30(18-32)22-40-26-36-8-4-12-44-36/h1-18,37-44H,19-26H2.
What are the key properties of N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine?
N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine has a molecular weight of 586.79 g/mol, XLogP of 5.83, 17 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3,5-bis[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]-5-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]methyl]-1-(1H-pyrrol-2-yl)methanamine is sourced from PubChem (CID 73211825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).