7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride

C16H34Cl2N2O4Se2 — CID 66563347

IUPAC7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride
SMILESCl.Cl.NCCCCCC(C[Se][Se]CC(CCCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C16H32N2O4Se2.2ClH/c17-9-5-1-3-7-13(15(19)20)11-23-24-12-14(16(21)22)8-4-2-6-10-18;;/h13-14H,1-12,17-18H2,(H,19,20)(H,21,22);2*1H
InChIKeyZXBJECXHRPNKFB-UHFFFAOYSA-N
MW547.28 g/mol
LogP2.43
Rot. Bonds17

About 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride

7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride (PubChem CID 66563347) has the molecular formula C16H34Cl2N2O4Se2 and a molecular weight of 547.28 g/mol. Its IUPAC name is 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride.

Molecular Properties

Compound Name7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride
PubChem CID66563347
Molecular FormulaC16H34Cl2N2O4Se2
Molecular Weight547.28 g/mol
Exact Mass548.02
IUPAC Name7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride
SMILESCl.Cl.NCCCCCC(C[Se][Se]CC(CCCCCN)C(=O)O)C(=O)O
InChIInChI=1S/C16H32N2O4Se2.2ClH/c17-9-5-1-3-7-13(15(19)20)11-23-24-12-14(16(21)22)8-4-2-6-10-18;;/h13-14H,1-12,17-18H2,(H,19,20)(H,21,22);2*1H
InChIKeyZXBJECXHRPNKFB-UHFFFAOYSA-N
XLogP2.43
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.28
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
CID 71737799
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
6-amino-2-ethylhexanoic acid;azane
CID 88821488
2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909
2-(acetylsulfanylmethyl)-7-aminoheptanoic acid
CID 71451544
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
2,13-diaminotridecanoic acid
CID 141414897
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride?
The IUPAC name of 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride (CID 66563347) is 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride.
What is the SMILES notation for 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride?
The canonical SMILES for 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride is Cl.Cl.NCCCCCC(C[Se][Se]CC(CCCCCN)C(=O)O)C(=O)O.
What is the InChIKey of 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride?
The InChIKey is ZXBJECXHRPNKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O4Se2.2ClH/c17-9-5-1-3-7-13(15(19)20)11-23-24-12-14(16(21)22)8-4-2-6-10-18;;/h13-14H,1-12,17-18H2,(H,19,20)(H,21,22);2*1H.
What are the key properties of 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride?
7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride has a molecular weight of 547.28 g/mol, XLogP of 2.43, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride is sourced from PubChem (CID 66563347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).