N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride

C27H43Cl3N4 — CID 11548249

IUPACN'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCCN(CCCCN)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H40N4.3ClH/c28-15-5-7-17-30-18-8-10-20-31(19-9-6-16-29)22-27-25-13-3-1-11-23(25)21-24-12-2-4-14-26(24)27;;;/h1-4,11-14,21,30H,5-10,15-20,22,28-29H2;3*1H
InChIKeyGVEYJIZIRHOQHU-UHFFFAOYSA-N
MW530.03 g/mol
LogP5.91
Rot. Bonds15

About N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride

N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride (PubChem CID 11548249) has the molecular formula C27H43Cl3N4 and a molecular weight of 530.03 g/mol. Its IUPAC name is N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride
PubChem CID11548249
Molecular FormulaC27H43Cl3N4
Molecular Weight530.03 g/mol
Exact Mass528.26
IUPAC NameN'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCCN(CCCCN)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H40N4.3ClH/c28-15-5-7-17-30-18-8-10-20-31(19-9-6-16-29)22-27-25-13-3-1-11-23(25)21-24-12-2-4-14-26(24)27;;;/h1-4,11-14,21,30H,5-10,15-20,22,28-29H2;3*1H
InChIKeyGVEYJIZIRHOQHU-UHFFFAOYSA-N
XLogP5.91
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride?
The IUPAC name of N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride (CID 11548249) is N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride.
What is the SMILES notation for N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride?
The canonical SMILES for N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride is Cl.Cl.Cl.NCCCCNCCCCN(CCCCN)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride?
The InChIKey is GVEYJIZIRHOQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4.3ClH/c28-15-5-7-17-30-18-8-10-20-31(19-9-6-16-29)22-27-25-13-3-1-11-23(25)21-24-12-2-4-14-26(24)27;;;/h1-4,11-14,21,30H,5-10,15-20,22,28-29H2;3*1H.
What are the key properties of N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride?
N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride has a molecular weight of 530.03 g/mol, XLogP of 5.91, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]butane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 11548249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).