N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride

C34H57ClN6 — CID 73352117

IUPACN-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride
SMILESCNCCCCNCCCCNCc1c2ccccc2c(CNCCCCNCCCCNC)c2ccccc12.Cl
InChIInChI=1S/C34H56N6.ClH/c1-35-19-7-9-21-37-23-11-13-25-39-27-33-29-15-3-5-17-31(29)34(32-18-6-4-16-30(32)33)28-40-26-14-12-24-38-22-10-8-20-36-2;/h3-6,15-18,35-40H,7-14,19-28H2,1-2H3;1H
InChIKeyRBKNEIOYPMCYKA-UHFFFAOYSA-N
MW585.33 g/mol
LogP5.33
Rot. Bonds24

About N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride

N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride (PubChem CID 73352117) has the molecular formula C34H57ClN6 and a molecular weight of 585.33 g/mol. Its IUPAC name is N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride
PubChem CID73352117
Molecular FormulaC34H57ClN6
Molecular Weight585.33 g/mol
Exact Mass584.43
IUPAC NameN-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride
SMILESCNCCCCNCCCCNCc1c2ccccc2c(CNCCCCNCCCCNC)c2ccccc12.Cl
InChIInChI=1S/C34H56N6.ClH/c1-35-19-7-9-21-37-23-11-13-25-39-27-33-29-15-3-5-17-31(29)34(32-18-6-4-16-30(32)33)28-40-26-14-12-24-38-22-10-8-20-36-2;/h3-6,15-18,35-40H,7-14,19-28H2,1-2H3;1H
InChIKeyRBKNEIOYPMCYKA-UHFFFAOYSA-N
XLogP5.33
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.33
LogP ≤ 55.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride (CID 73352117) is N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride is CNCCCCNCCCCNCc1c2ccccc2c(CNCCCCNCCCCNC)c2ccccc12.Cl.
What is the InChIKey of N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride?
The InChIKey is RBKNEIOYPMCYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N6.ClH/c1-35-19-7-9-21-37-23-11-13-25-39-27-33-29-15-3-5-17-31(29)34(32-18-6-4-16-30(32)33)28-40-26-14-12-24-38-22-10-8-20-36-2;/h3-6,15-18,35-40H,7-14,19-28H2,1-2H3;1H.
What are the key properties of N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride?
N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride has a molecular weight of 585.33 g/mol, XLogP of 5.33, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[4-[[10-[[4-[4-(methylamino)butylamino]butylamino]methyl]anthracen-9-yl]methylamino]butyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 73352117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).