N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine

C46H78N6 — CID 167218902

IUPACN'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine
SMILESCCC(C)CNCCCNCCCNCC1=CCC(c2cc(-c3ccc(CNCCCNCCCNCC(C)CC)cc3)cc(C(C)(C)C)c2)C=C1
InChIInChI=1S/C46H78N6/c1-8-37(3)33-49-26-10-22-47-24-12-28-51-35-39-14-18-41(19-15-39)43-30-44(32-45(31-43)46(5,6)7)42-20-16-40(17-21-42)36-52-29-13-25-48-23-11-27-50-34-38(4)9-2/h14-20,30-32,37-38,42,47-52H,8-13,21-29,33-36H2,1-7H3
InChIKeyIKGOOOPQNYKCFZ-UHFFFAOYSA-N
MW715.17 g/mol
LogP8.31
Rot. Bonds28

About N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine

N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine (PubChem CID 167218902) has the molecular formula C46H78N6 and a molecular weight of 715.17 g/mol. Its IUPAC name is N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine
PubChem CID167218902
Molecular FormulaC46H78N6
Molecular Weight715.17 g/mol
Exact Mass714.63
IUPAC NameN'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine
SMILESCCC(C)CNCCCNCCCNCC1=CCC(c2cc(-c3ccc(CNCCCNCCCNCC(C)CC)cc3)cc(C(C)(C)C)c2)C=C1
InChIInChI=1S/C46H78N6/c1-8-37(3)33-49-26-10-22-47-24-12-28-51-35-39-14-18-41(19-15-39)43-30-44(32-45(31-43)46(5,6)7)42-20-16-40(17-21-42)36-52-29-13-25-48-23-11-27-50-34-38(4)9-2/h14-20,30-32,37-38,42,47-52H,8-13,21-29,33-36H2,1-7H3
InChIKeyIKGOOOPQNYKCFZ-UHFFFAOYSA-N
XLogP8.31
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.17
LogP ≤ 58.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine?
The IUPAC name of N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine (CID 167218902) is N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine?
The canonical SMILES for N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine is CCC(C)CNCCCNCCCNCC1=CCC(c2cc(-c3ccc(CNCCCNCCCNCC(C)CC)cc3)cc(C(C)(C)C)c2)C=C1.
What is the InChIKey of N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine?
The InChIKey is IKGOOOPQNYKCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78N6/c1-8-37(3)33-49-26-10-22-47-24-12-28-51-35-39-14-18-41(19-15-39)43-30-44(32-45(31-43)46(5,6)7)42-20-16-40(17-21-42)36-52-29-13-25-48-23-11-27-50-34-38(4)9-2/h14-20,30-32,37-38,42,47-52H,8-13,21-29,33-36H2,1-7H3.
What are the key properties of N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine?
N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine has a molecular weight of 715.17 g/mol, XLogP of 8.31, 28 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylbutylamino)propylamino]propylamino]methyl]phenyl]phenyl]cyclohexa-1,5-dien-1-yl]methyl]-N-[3-(2-methylbutylamino)propyl]propane-1,3-diamine is sourced from PubChem (CID 167218902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).