N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine

C40H49N5 — CID 158637480

IUPACN'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
SMILESNCCCCc1ccc(/C=C/c2cc(/C=C/c3ccc(CNCCN)cc3)cc(/C=C/c3ccc(CNCCN)cc3)c2)cc1
InChIInChI=1S/C40H49N5/c41-22-2-1-3-32-4-6-33(7-5-32)12-19-38-27-39(20-13-34-8-15-36(16-9-34)30-44-25-23-42)29-40(28-38)21-14-35-10-17-37(18-11-35)31-45-26-24-43/h4-21,27-29,44-45H,1-3,22-26,30-31,41-43H2/b19-12+,20-13+,21-14+
InChIKeyHZYJYFUQGYJYHC-KMGXYFGSSA-N
MW599.87 g/mol
LogP6.58
Rot. Bonds18

About N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine

N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 158637480) has the molecular formula C40H49N5 and a molecular weight of 599.87 g/mol. Its IUPAC name is N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
PubChem CID158637480
Molecular FormulaC40H49N5
Molecular Weight599.87 g/mol
Exact Mass599.40
IUPAC NameN'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
SMILESNCCCCc1ccc(/C=C/c2cc(/C=C/c3ccc(CNCCN)cc3)cc(/C=C/c3ccc(CNCCN)cc3)c2)cc1
InChIInChI=1S/C40H49N5/c41-22-2-1-3-32-4-6-33(7-5-32)12-19-38-27-39(20-13-34-8-15-36(16-9-34)30-44-25-23-42)29-40(28-38)21-14-35-10-17-37(18-11-35)31-45-26-24-43/h4-21,27-29,44-45H,1-3,22-26,30-31,41-43H2/b19-12+,20-13+,21-14+
InChIKeyHZYJYFUQGYJYHC-KMGXYFGSSA-N
XLogP6.58
TPSA102.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.87
LogP ≤ 56.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine with MolForge

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Related Compounds

N'-[[4-[2-[3,5-bis[2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine
CID 77385825
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329852
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
N'-[[4-(2-silylethyl)phenyl]methyl]ethane-1,2-diamine
CID 123752632
N-benzyl-2-phenylethanamine;butane-1,4-diamine
CID 23298616
N'-[(4-aminophenyl)methyl]ethane-1,2-diamine
CID 13286601
N-methyl-7-[4-[(E)-2-[4-[(E)-2-[4-(methylaminomethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]heptan-1-amine
CID 153355251
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
CID 175282584
N'-[(4-fluorophenyl)methyl]butane-1,4-diamine
CID 11140144

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine (CID 158637480) is N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine is NCCCCc1ccc(/C=C/c2cc(/C=C/c3ccc(CNCCN)cc3)cc(/C=C/c3ccc(CNCCN)cc3)c2)cc1.
What is the InChIKey of N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is HZYJYFUQGYJYHC-KMGXYFGSSA-N. The full InChI is InChI=1S/C40H49N5/c41-22-2-1-3-32-4-6-33(7-5-32)12-19-38-27-39(20-13-34-8-15-36(16-9-34)30-44-25-23-42)29-40(28-38)21-14-35-10-17-37(18-11-35)31-45-26-24-43/h4-21,27-29,44-45H,1-3,22-26,30-31,41-43H2/b19-12+,20-13+,21-14+.
What are the key properties of N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine?
N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 599.87 g/mol, XLogP of 6.58, 18 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(E)-2-[3-[(E)-2-[4-(4-aminobutyl)phenyl]ethenyl]-5-[(E)-2-[4-[(2-aminoethylamino)methyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 158637480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).