N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride

C12H25Cl4N5 — CID 24850785

IUPACN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIInChI=1S/C12H21N5.4ClH/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10;;;;/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17);4*1H/t9-,11+;;;;/m0..../s1
InChIKeyPFXJHBNUVQUSKO-RLOXQABYSA-N
MW381.18 g/mol
LogP1.03
Rot. Bonds5

About N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride

N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride (PubChem CID 24850785) has the molecular formula C12H25Cl4N5 and a molecular weight of 381.18 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride
PubChem CID24850785
Molecular FormulaC12H25Cl4N5
Molecular Weight381.18 g/mol
Exact Mass379.09
IUPAC NameN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIInChI=1S/C12H21N5.4ClH/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10;;;;/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17);4*1H/t9-,11+;;;;/m0..../s1
InChIKeyPFXJHBNUVQUSKO-RLOXQABYSA-N
XLogP1.03
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride (CID 24850785) is N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride?
The InChIKey is PFXJHBNUVQUSKO-RLOXQABYSA-N. The full InChI is InChI=1S/C12H21N5.4ClH/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10;;;;/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17);4*1H/t9-,11+;;;;/m0..../s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride?
N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride has a molecular weight of 381.18 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;tetrahydrochloride is sourced from PubChem (CID 24850785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).