(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol

C17H38N4O3 — CID 139070768

IUPAC(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCNCCN(C[C@H](C)O)CCN(C[C@H](C)O)CC1
InChIInChI=1S/C17H38N4O3/c1-15(22)12-19-6-4-18-5-7-20(13-16(2)23)9-11-21(10-8-19)14-17(3)24/h15-18,22-24H,4-14H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeySFYLAWDHPKGVCV-ULQDDVLXSA-N
MW346.52 g/mol
LogP-1.36
Rot. Bonds6

About (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol

(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol (PubChem CID 139070768) has the molecular formula C17H38N4O3 and a molecular weight of 346.52 g/mol. Its IUPAC name is (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
PubChem CID139070768
Molecular FormulaC17H38N4O3
Molecular Weight346.52 g/mol
Exact Mass346.29
IUPAC Name(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCNCCN(C[C@H](C)O)CCN(C[C@H](C)O)CC1
InChIInChI=1S/C17H38N4O3/c1-15(22)12-19-6-4-18-5-7-20(13-16(2)23)9-11-21(10-8-19)14-17(3)24/h15-18,22-24H,4-14H2,1-3H3/t15-,16-,17-/m0/s1
InChIKeySFYLAWDHPKGVCV-ULQDDVLXSA-N
XLogP-1.36
TPSA82.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol with MolForge

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Related Compounds

Ivospemin
CID 9883501
(2R)-4-(ethylamino)-1-[4-[[(2R)-4-(ethylamino)-2-hydroxybutyl]amino]butylamino]butan-2-ol
CID 3075354
4-(Ethylamino)-1-[4-[[4-(ethylamino)-2-hydroxybutyl]amino]butylamino]butan-2-ol
CID 9948912
2-Propanol, 1,1'-(1,2-ethanediyldiimino)bis-
CID 102964
(2S)-1-(ethylamino)-3-[3-[[(2S)-3-(ethylamino)-2-hydroxypropyl]amino]propylamino]propan-2-ol
CID 10356108
2-Propanol, 1-[[2-[[2-[(2-aminoethyl)amino]ethyl]amino]ethyl]amino]-
CID 122403
(2R)-1-(ethylamino)-3-[3-[[(2R)-3-(ethylamino)-2-hydroxypropyl]amino]propylamino]propan-2-ol
CID 10740890
3-[2-[(2-Hydroxy-1-methyl-propyl)amino]ethylamino]butan-2-ol
CID 469988
2-Propanol, 1,1'-[[2-[(2-hydroxypropyl)amino]ethyl]imino]bis-
CID 112057
4,7,10,13-Tetraazapentadecan-2-ol, 15-amino-
CID 170757
2-Propanol, 1,1',1'',1'''-[iminobis(2,1-ethanediylnitrilo)]tetrakis-
CID 53968111
3-[2-(1-Hydroxypropan-2-ylamino)ethylamino]butan-2-ol
CID 44281168

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol (CID 139070768) is (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol is C[C@H](O)CN1CCNCCN(C[C@H](C)O)CCN(C[C@H](C)O)CC1.
What is the InChIKey of (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol?
The InChIKey is SFYLAWDHPKGVCV-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H38N4O3/c1-15(22)12-19-6-4-18-5-7-20(13-16(2)23)9-11-21(10-8-19)14-17(3)24/h15-18,22-24H,4-14H2,1-3H3/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol?
(2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol has a molecular weight of 346.52 g/mol, XLogP of -1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4,7-bis[(2S)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]propan-2-ol is sourced from PubChem (CID 139070768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).