CID 156826824

C15H27BN3O10 — CID 156826824

IUPAC—
SMILESO=CO.[BH]C(C(=O)O)N(CCN(CC)CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H25BN3O8.CH2O2/c1-2-16(3-4-17(7-10(19)20)8-11(21)22)5-6-18(9-12(23)24)13(15)14(25)26;2-1-3/h13,15H,2-9H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1H,(H,2,3)
InChIKeySRTPRAZJWPNURF-UHFFFAOYSA-N
MW420.20 g/mol
LogP-2.82
Rot. Bonds15

About CID 156826824

CID 156826824 (PubChem CID 156826824) has the molecular formula C15H27BN3O10 and a molecular weight of 420.20 g/mol.

Molecular Properties

Compound NameCID 156826824
PubChem CID156826824
Molecular FormulaC15H27BN3O10
Molecular Weight420.20 g/mol
Exact Mass420.18
IUPAC Name—
SMILESO=CO.[BH]C(C(=O)O)N(CCN(CC)CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C14H25BN3O8.CH2O2/c1-2-16(3-4-17(7-10(19)20)8-11(21)22)5-6-18(9-12(23)24)13(15)14(25)26;2-1-3/h13,15H,2-9H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1H,(H,2,3)
InChIKeySRTPRAZJWPNURF-UHFFFAOYSA-N
XLogP-2.82
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.20
LogP ≤ 5-2.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 19033802
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
2-[ethyl-[2-[ethyl(2-oxopropyl)amino]ethyl]amino]acetic acid
CID 134601961
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(2-oxoethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethane
CID 164569892
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[4-[2-[bis(carboxymethyl)amino]-3-methylbutyl]-7-(carboxymethyl)-10-[2-[carboxymethyl(ethyl)amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177239971

Frequently Asked Questions

What is the IUPAC name of CID 156826824?
The IUPAC name of CID 156826824 (CID 156826824) is not available.
What is the SMILES notation for CID 156826824?
The canonical SMILES for CID 156826824 is O=CO.[BH]C(C(=O)O)N(CCN(CC)CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of CID 156826824?
The InChIKey is SRTPRAZJWPNURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN3O8.CH2O2/c1-2-16(3-4-17(7-10(19)20)8-11(21)22)5-6-18(9-12(23)24)13(15)14(25)26;2-1-3/h13,15H,2-9H2,1H3,(H,19,20)(H,21,22)(H,23,24)(H,25,26);1H,(H,2,3).
What are the key properties of CID 156826824?
CID 156826824 has a molecular weight of 420.20 g/mol, XLogP of -2.82, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156826824 is sourced from PubChem (CID 156826824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).