bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride

C34H58Cl4N8O3 — CID 131719475

IUPACbis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O.c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2.c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2
InChIInChI=1S/2C17H26N4O.4ClH.H2O/c2*1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;;;;/h2*1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21);4*1H;1H2/t2*15-;;;;;/m11...../s1
InChIKeySVEQDXOTXWXZEN-YPFSOEJVSA-N
MW768.70 g/mol
LogP3.46
Rot. Bonds12

About bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride

bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride (PubChem CID 131719475) has the molecular formula C34H58Cl4N8O3 and a molecular weight of 768.70 g/mol. Its IUPAC name is bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
PubChem CID131719475
Molecular FormulaC34H58Cl4N8O3
Molecular Weight768.70 g/mol
Exact Mass766.34
IUPAC Namebis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.O.c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2.c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2
InChIInChI=1S/2C17H26N4O.4ClH.H2O/c2*1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;;;;/h2*1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21);4*1H;1H2/t2*15-;;;;;/m11...../s1
InChIKeySVEQDXOTXWXZEN-YPFSOEJVSA-N
XLogP3.46
TPSA146.86 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.70
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride?
The IUPAC name of bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride (CID 131719475) is bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.O.c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2.c1ccc2c(c1)CC[C@H](CNCCCNC1=NCCCN1)O2.
What is the InChIKey of bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride?
The InChIKey is SVEQDXOTXWXZEN-YPFSOEJVSA-N. The full InChI is InChI=1S/2C17H26N4O.4ClH.H2O/c2*1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17;;;;;/h2*1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21);4*1H;1H2/t2*15-;;;;;/m11...../s1.
What are the key properties of bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride?
bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride has a molecular weight of 768.70 g/mol, XLogP of 3.46, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride is sourced from PubChem (CID 131719475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).